Developing coarse-grained force fields of poly (methylmethacrylate-b-2-vinylpyridine) from atomistic simulation

摘要

A coarse-grained force field for poly (methylmethacrylate-b-2-vinyl pyridine) is developed based on the Iterative Boltzmann Inversion method. The proposed coarse-grained model, successfully reproduced the properties of the polymer melts obtained from atomistic simulations, may provide an efficient way to study their mechanical properties and self-assembly behaviors.