Interaction of Graphene and Polycaprolactone at Atomic Level

Abstract

Polycaprolactone (PCL) is a material widely used in regenerative medicine because of biocompatibility, biodegradability, and low toxicity. Applications of PCL are mainly focused on tissue engineering, wound healing, drug encapsulation and delivery etc. PCL scaffolds have been used for stem cell differentiation into various cellular lineages. However, the hydrophobicity of PCL scaffolds possess some limitation to cellular attachment. Graphene which is a single sheet of sp2 hybridized carbon atoms can enhance cellular attachment by establishing π-π interaction. Here we investigate the interaction of PCL and graphene by molecular dynamics simulation and hence fabrication of PCL scaffolds with graphene nano-inclusions for neuronal differentiation. Correlated conformational and energetic analysis are implemented. During 10ns simulation, randomly assigned PCL chains adsorbed onto the surface of graphene and the size of PCL also tended to fit graphene sheet. Wrapping phenomenon was detected after 10ns interaction. The dominant force is Van der Waal’s force and hydrophobic interaction.