Molecular dynamics simulation of functionalized SWCNT

Abstract

The analysis of the influence of functionalization on the mechanical properties of the carbon nanotubes (CNTs) has been poorly addressed, especially when compared with the extensive amount of work on pristine CNTs. This article analyzes the effect of carboxylic (COOH), ester (COOCH₃), silane (COSiCH₃), and vinyl (CH = CH₂) groups attached on the surface of single-walled carbon nanotube (SWCNT) on elastic properties of polypropylene (PP) composites reinforced with functionalized SWCNTs along the axial direction of the CNTs by using MD approach. Effect of CNT aspect ratio and volume fraction on the elastic moduli has also been studied. The results show that although chemical functionalization of SWCNTs has been considered as a means to increase the load-transfer efficiency in a nanotube–polymer composite, this functionalization has, in fact, degraded most of the macroscopic elastic stiffness components of the composite materials considered in this study. The decrease in longitudinal modulus of functionalized SWCNT–PP composite with respect to pristine SWCNT reinforced PP composite is largest for COOH functionalized SWCNT–PP composites. The values of transverse moduli are approximately one-tenth the corresponding values of longitudinal modulus _.

Keywords

Nanostructures polymer–matrix composites mechanical properties computational modeling

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Molecular dynamics simulation of functionalized SWCNT–polymer composites

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