Coarse-grained Molecular Dynamics Force Field for Carbon Black Filled Natural Rubber by Energy Renormalization Method

Abstract

Since researches using molecular dynamics simulations have begun to be applied to polymer property studies, many efforts have been made to enhance simulation accuracy and speed. In order to overcome the short time scale and length scale of traditional allatom molecular dynamics simulation, the coarse-grained method has attracted attentions that groups several atoms as a single bead. To construct a coarse-grained potential with equivalent physical and thermodynamic properties with the all-atom model, Xia et al. proposed an energy renormalization method using styrene butadiene rubber (SBR). In this study, we constructed a coarse-grained potential for the natural rubber (NR) by the energy renormalization method and reproduced results in the Arrhenius temperature regime and glassy regime.