Molecular dynamics simulations of the single-walled carbon nanotubes/poly (phenylacetylene) nanocomposites

S Rouhi and Y Alizadeh and R Ansari, SUPERLATTICES AND MICROSTRUCTURES, 72, 204-218 (2014).

DOI: 10.1016/j.spmi.2013.10.046

The physical and mechanical properties of single-walled carbon nanotubes reinforced poly (phenylacetylene) are investigated here. Polymer density distribution, polymer atom distribution, stress-strain curve of single- walled carbon nanotubes/poly (phenylacetylene) and tensile and shear moduli of resulted nanocomposites are studied. It is shown that the polymer atom distribution at the nanotube/polymer interface is not uniform. It is observed that nanotube diameter and volume fraction do not affect polymer atom distribution around the single-walled carbon nanotubes significantly. Studying the effect of embedding nanotube in poly (phenylacetylene) on the tensile modulus of nanocomposite, it is shown that longitudinal Young's modulus is improved drastically. However, transverse moduli are not significantly improved compared to pure polymer. (C) 2013 Elsevier Ltd. All rights reserved.

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