Graphene receives world-wide attention due to its unique two-dimensional structure and exceptional electrical and mechanical properties.Graphene/polyaniline(Gr/PANI)nanocomposites

were synthesized via dispersing the graphene into polymers

and could be used in microwave absorption

supercapacitors and electronic devices.Molecular dynamics simulations were carried out to investigate the microscopic mechanism of interactions on Gr/PANI nanocomposites interface.The interaction configurations

intermolecular interaction energy and pair correlation functions between graphene and PANI were computed.The curves of temperature

energy evolution and interaction energy analysis indicated that Gr/PANI system reached equilibrium in a relatively short period of time and it was a thermodynamic equilibrium system.The interaction configurations showed that there was an attractive interaction between graphene and PANI.Pair correlation functions revealed strong interactions between graphene and PANI

which were strong short-range nonbonded interactions.The strong interactions mainly arised from the sp2 hybridized π-conjugated structure of graphene and PANI.