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| - Interactions between Single-Walled Carbon Nanotubes and Polyethylene/Polypropylene/Polystyrene/Poly(phenylacetylene)/Poly(p-phenylenevinylene) Considering Repeat UnitArrangements and Conformations: A Molecular Dynamics Simulation Study
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| - Although there is plenty of research work being done in the field of carbon nanotube reinforced compositematerials, no special attention has been paid to the factors of the polymer's repeat unit arrangement andconformation. In this paper we use molecular dynamics simulation based on a Condensed-phase OptimizedMolecular Potentials for Atomistic Simulation Studies (COMPASS) force field to study the interactions betweenfive types of polymers and (10, 10) single-walled carbon nanotubes (SWNTs). When we study the interactions,we pay special attention to the polymer's different repeat unit arrangements and different conformations. Wefind that the interaction strength between the poly(phenylacetylene) molecules and SWNTs is obviouslyinfluenced by these factors, and the degree of the poly(p-phenylenevinylene) wrapping around the SWNT isassociated with its repeat unit arrangement. Based on the present simulations, we think that the nanocompositeshould have high mechanical properties if the polymer with an appropriate repeat unit arrangement andconformation is used to form the first layer around the SWNT.
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