Structure and Dynamics in Poly(ethylene terephthalate): Coarse-Grained Molecular Dynamics Simulations

In this work atomistic simulations of short-chain oligomers of poly(ethylene terephthalate) PET have been done to construct coarse-grained (CG) potentials. The CG modeling has subsequently been employed to simulate long PET chains, of experimentally relevant size, which cannot be relaxed using atomistic simulations. This modeling provides us with an efficient scheme for examining the long-time relaxation behavior of long polymer chains.