Refinement of a coarse-grained model of poly(2,6-dimethyl-1,4-phenylene ether) and its application to blends of PPE and PS

Abstract

A coarse-grained (CG) molecular simulation model has been refined for poly(2,6-dimethyl-1,4-phenylene ether) (PPE). This was successfully validated against atomistic simulation and experimental data. Particularly, the glass transition temperature (Tg) of PPE was studied using both atomistic and CG models and compared favourably to experimental data. In addition, we used the CG model together with an existing Martini CG model of polystyrene (PS) to study the blending behaviour of these two polymers. We solved the problem to mix the different potentials and molecular dynamics of high-molecular-weight blends of PPE/PS was performed in detail.