Abstract
The mechanical properties of carbon nanotube‐ (CNT‐) reinforced polyethylenes (PE) with interfacial covalent bonded interaction are investigated using molecular dynamics simulations. A reactive force field for hydrocarbons (ReaxFF) is used in the nanocomposite system. Through a series of the tensile and pullout tests of carbon nanotube‐reinforced polyethylene, Young’s modulus and the interfacial shear stress of the nano‐reinforced polyethylene are obtained. The comparisons between the MD results of this work and the relevant experimental data of the existing literature are made and the results show that the interfacial covalent bonded interaction between CNTs and the polymer matrix is indispensable. The bond interaction plays the main role in the load transfer of nanocomposites. In addition, the influences of carbon nanotube embedded length and diameter on the interfacial mechanical properties also are studied.
Highlights
Carbon nanotubes- (CNTs-) reinforced various nanocomposites are attracting more and more attention due to their superior mechanical, thermal, and electrical properties, making them distinguishable from bulk materials [1,2,3,4,5]
The main issue of effectively improving the interfacial load transfer of nanocomposites is the interfacial bonding between the individual carbon nanotubes (CNTs) and the polymeric matrix
Lachman and Wagner [10] studied the effect of the molecular nature of the interface between an epoxy matrix and multiwalled carbon nanotubes (CNTs) on the mechanical properties of the resultant nanocomposites and found that the nanocomposite toughness is found to increase with enhanced interfacial adhesion, which is opposite to what is usually observed in traditional fiber-based composites
Summary
Carbon nanotubes- (CNTs-) reinforced various nanocomposites are attracting more and more attention due to their superior mechanical, thermal, and electrical properties, making them distinguishable from bulk materials [1,2,3,4,5]. Lachman and Wagner [10] studied the effect of the molecular nature of the interface between an epoxy matrix and multiwalled carbon nanotubes (CNTs) on the mechanical properties of the resultant nanocomposites and found that the nanocomposite toughness is found to increase with enhanced interfacial adhesion, which is opposite to what is usually observed in traditional fiber-based composites. We apply molecular dynamics simulation and account for the covalent bonded interaction, van der Waals interaction, and the electrostatic interaction in the interface of nanocomposite by employing the reactive force field (ReaxFF) to investigate the effect of the interfacial covalent bond on the mechanical properties of carbon nanotube-reinforced polyethylene. Through a series of the tensile and pullout tests of nano-reinforced composite, Young’s modulus and the interfacial shear stress of the nanoreinforced polyethylene are obtained
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