Study of Some Properties of Polymer-Based Nanocomposites Using Molecular Dynamic Simulation

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Abstract

Understanding the mechanism underlying the behavior of polymer-based nanocomposites requires investigations at molecular level that challenge experimental techniques. Molecular dynamic (MD) simulation as one of the most
commonly used computation methods is being increasingly partnered with experiments. In the present work, we study some properties of polymer-based nanocomposites including carbon nanotube, boron nitrides nanotube, functionalized carbon nanotube and several polymers and copolymers. Radial distribution function, diffusion and radius of gyration
are some physical chemistry properties that have been calculated for different polymerbased nano composites using MD simulation. Also, the interface of nanotube-polymer of polymeric nanocomposites is studied. The intermolecular interaction energy between carbon nanotubes and polymer molecules is computed and the morphology of polymers
physisorbed to the surface  of nanotubes is investigated by the radius of gyration and the dihedral angle. Our results show that the intermolecular interaction in our systems is strongly influenced by the specific monomer structure of polymer. The high values of intermolecular interaction energy of such composites suggest to us that an efficient load
transfer would exist in the interface between nanotube and conjugated polymer, which is of a key role in the composite reinforcement practical applications.

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