Abstract
Single-walled nanotubes (SWNTs), which have a unique electronic structure, nanoscale diameter, high curvature, and extra-large surface area, are considered promising reinforcement materials for the next generation of high-performance structural and multifunctional composites. In the present study, force-field-based molecular dynamics simulations are performed to study the interaction between polymers and SWNTs. The “wrapping” of nanotubes by polymer chains was computed. The influence of temperature, nanotube radius, and chirality on polymer adhesion was investigated. Furthermore, the “filling” of nanotubes by polymer chains was examined. The results show that the interaction between the SWNT and the polymer is strongly influenced by the specific monomer structure such as aromatic rings, which affect polymers' affinities for SWNTs significantly. The attractive interaction between the simulated polymers and the SWNTs monotonically increases when the SWNT radius is increased. The temperature influence is neg...
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