How Thick is the Interphase in an Ultrathin Polymer Film? Coarse-Grained Molecular Dynamics Simulations of Polyamide-6,6 on Graphene

Coarse-grained molecular dynamics simulations have been performed to study a nanometric polyamide-6,6 film containing long chains (100 chemical repeat units), in contact with a graphene surface and with vacuum, in a huge simulation box (the distance between the interfaces ≈ 36 nm) for a long time (70 ns). Compared with atomistic simulations, with limitations in chain length, box size, and simulation time, restricting them to the study of local...