Derivation of coarse-grained potential for polyethylene Original Research Article

We propose a new method to derive a set of coarse-grained potentials for polyethylene from atomistic molecular model. While the coarse-grained potentials for bond length, bond angle and torsion associated with the coarse-grained units were calculated directly from the distribution functions, the coarse-grained potentials for non-bonded units were evaluated as a sum of the two terms each having entropic and enthalpic origin. Using the set of coarse-grained potentials, the distribution functions and radius of gyration were reproduced over wide temperature range.