Interaction of Graphene And Polycaprolactone at Atomic Level

The investigation of biocompatible biomaterials has greatly contributed to the development of regenerative medicine. Now, many new materials are fabricated for patients' using in real life such as polyethylene-polypropylene-cellulose wound dressing, titanium bone implants, etc. Here we are investigating the interaction of polycaprolactone (PCL) scaffold with graphene (GRA) nano-particles at atomistic level. Herein, we utilized molecular dynamics to find the interfacial interaction between graphene sheets and PCL chains in the GRA-PCL nanocomposite system. To electrospin the GRA-PCL scaffold, graphene particles were evenly dispersed into PCL solution by sonication. To imitate real-life scenario and to initiate our modeling experiment, the PCL chains were randomly aligned on graphene; simulations are implemented to investigate the stabilization process of graphene and PCL in nanoscale. The trajectorial analysis like the center of mass distance, contact area, root mean square deviation (RMSD) and energetic analysis helped examine the interfacial interaction. During 10ns simulation, randomly aligned extended PCL chains shrunk and adsorbed onto the surface of graphene without affecting the size of the scaffold. Wrapping effect was detected, which showed great attraction force between graphene and PCL. Van der Waal's force analysis supported these phenomena described above, and hydrophobic interaction also contributed to the interaction of these two materials.