Molecular Dynamics Simulation of the Adsorption of Polymer Chains on CNTs, BNNTs and GaNNTs

S Rouhi, FIBERS AND POLYMERS, 17, 333-342 (2016).

DOI: 10.1007/s12221-016-5676-8

Molecular dynamics simulations are used here to study the adsorption of polymer chains on the nanotube surface. Considering three nanotubes, including carbon, boron nitride and gallium nitride nanotubes, the effect of nanotube types on the polymer/nanotube interactions are investigated. Aramid, poly(phenylene sulfide), poly(phenylene oxide) and polycarbonate are selected as the polymer chains. It is seen that the pi-stacking of these polymer chains results in large interaction energy between the nanotubes and polymer chains. Comparing the interaction energies between different polymer chains and nanotubes, it is shown that boron nitride nanotubes can reinforce polymer matrices more effectively than carbon and gallium nitride nanotubes. Besides, the effect of temperature on the polymer/nanotube interaction is studied. It is shown that the polymer chains have more expanded shapes at larger temperature which leads to more pi-pi interactions and larger interaction energies.

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