A Coarse‐Grained Model for cis‐Polyisoprene: Thermal Expansion and Glass Transition Temperature

Abstract A coarse‐grained (CG) model of cis ‐1,4‐polyisoprene ( cis ‐PI) is developed using systematic coarse‐graining strategy. The bonded interactions of the model are captured using analytical potentials with parameters derived to match structural probability distributions of atomistic system. The nonbonded interactions are presented by Lennard‐Jones potentials with parameters specified to match the density and thermal expansion behavior obtained from experiment. The CG force field is validated through the molecular weight dependence of chain dimension and Flory−Fox scaling relationship for the glass transition temperature of the polymer. The model developed provides much faster chain dynamics and simulation speed compared to the reference atomistic one.