Interaciton Of Polymer Chains And Carbon Nanotubes/Graphene

Ordering and crystallization of polymers with the regular chemistry structure is one ofthe most arresting phenomenons in polymer nanocomposites. Because of polymercrystallization controls the structural formation processes and the properties of the mechanics,thermology and crystalline structure of polymers. Howerve, there are some controversy forthe interfacial interaction between the polymer and the nanoparticales. Therefore，thenanoparticles can’t be used in large-scale production of the polymer nanocomposites. We needto know much more about the molecular mechanism of the interfacial interaction between thepolymer and the nanoparticales, which are very difficult to resolve experimentally, especiallyfor the atomic-level description for the interfacial interaction. In this paper we use moleculardynamics (MD) simulation to study the mechanism of interactions between the carbonnanotube (CNT), graphene nanosheet (GNS), and fiber with polymers.1. The crystallization of alkane melts on CNT and GNS surface are investigatedthrough MD simulations. The CNT and GNS are both carbon-based nanostructures, and themost notable difference between CNT and GNS is their morphologies. By combining analysisof the crystallization process, the order parameter S, the distribution of the atoms and theproperties of the diffusion of the polymer chans, we found that the crystallization obey thedifferent way on the surface of CNT and GNS, respectively. Our simulations show the effectsof differently dimensional carbon-based nanostructures is the important factor for thecrystallization of alkane melts. Observating the crystallization process of the alkane chains,we found the alkane chains show multiple orientations on the GNS surface and the alkanechains need more time to adjust their configuration. Our simulations provide a support atmolecular level for the experimental observation2. The crystallization of PE chains induced by oriented slab and the stretched bundle ofpolymer are investigated by MD simulations. By combining analysis of the crystallizationprocess, the order parameter S and the properties of the diffusion of the polymer chans, thestructural similarity between the substrate and overgrowth polymer in the contact latticeplanes is a key factor for the surface-induced the polymer crystallization. The similar crystalstructure between the polymer melts and the polymer slab correspond to the higher degree ofthe crystalline and crystallization rate of the polymer. 3. Molecular dynamics simulations of Nylon6melts and its composite with the pristineCNT or the functionalized CNT embedded have been performed. Analysising the bindingenergy between the Nylon6and the CNT, we found the higher concentration of the chemicalfunctionalizations correspond to the higher binding energy. Further analysis the effect of thefunctionalization with different functional groups, we found that the the interactions for thegroups containing O atoms are obviously stronger than those of the groups containing no Oatom. And the electrostatic interactions play the dominant role for the interfacial interactionbetween the functionalized CNT and Nylon6.The MD simulations are performed to study the crystalline structure and thecrystallization procee of the polymer chains, and explored the properties of the interfacialinteraction between the CNT, GNS, and fiber with the polymer chains, Furthermore thephysical picture of the interaction is given in the paper. This paper further imputes theunderstanding of the polymer nanocomposites in the experiment.