Molecular Dynamics Simulation Of Chain Orientation About CNTs/PE And GNS/PE Materials

The study of CNTs and GNS polymer composites has attracted great interest in recent years. Lot of research groups of the world have been pursued extensively both in experimental and theoretical studies on CNTs and GNS as nanofibers to enhance the composites. Especially use them to improve the mechanical and thermal properties of composite materials and so on. It has shown that small amounts of them can greatly improve the comprehensive performance of composite materials in recent experiments. And the combining ways and adhesive attraction play a important role in mechanical of composite materials. However, it is difficulty to investigate the interfacial characteristics of CNTs and GNS polymer matrix composites. Then using of molecular mechanics (MM) and molecular dynamics simulation (MD) study them have become more and more attention.The software of Materials Studio5.0and some language programming have been used. We focus on the orientation of three different types of CNTs induce polyethylene (PE) molecular. The PE contains600CHx and Molecular dynamics (MD) simulation are used. Through comparing diffusion coefficient, bonding energy and the orientation of PE molecular of the three different types of CNTs/PE composite at300K and500K. The results indicate that the semiconductor (17,0) carbon nanotubes and metallic carbon nanotubes (10,10) polymer have a better thermal stability prefer to half a metal type (13,7). Also the semiconductor (17,0) carbon nanotubes’s induced ability to polymer orientation is the best.The crystallization of alkane melts on carbon nanotubes (CNT) and the surface of grapheme nanosheets (GNS) is investigated using molecular dynamics (MD) simulations. The alkane molecular contains100PE chains and every PE molecular chain has20CHx. And it is found that CNT has a stronger ability to induce the crystallization of the polymer than that of GNS.