Guided self-assembly of polyethene on graphene

Graphene-polyethylene material system was investigated for the crystallization of polyethylene on graphene surface in this study. Study of polyethylene assembly on a two dimensional material can provide insights on tuning the performance of hybrid polymer-2D material systems. This can further accelerate the development of new hybrid materials with tailorable material properties. Guided self-assembled polyethylene can help in creation of anisotropic material/composites with directional material properties. Molecular Dynamics simulations were conducted to evaluate the assembly of polyethylene on graphene surface under normal atmospheric conditions. The dynamic assembly process of polyethylene on the surface of graphene was simulated while the resulted crystalline structure was also characterized. It was observed that graphene surface has preferred crystallization directions for the self-assembly of polyethylene. The crystallization growth front moves rapidly during the first 25 nanoseconds and then crystallization propagates at a lower growth rate during the next 50 nanoseconds. It was also found that polyethylene crystallisation starts in the material system from the surface of graphene and moves upwards, i.e perpendicular to the graphene surface with the passage of time. Orthorhombic crystal structure was found in the assembled polyethylene and its lattice parameters were found to match those of the Density Functional Theory (DFT) results[1].