Molecular dynamics of different polymer blends containing poly(2,6-dimethyl-1,4-phenylene ether)

Abstract

Detailed atomistic molecular dynamics simulations were performed to investigate the behavior of two different binary blends, a miscible system poly(2,6-dimethyl-1,4-phenylene ether)–polystyrene (PPE–PS) and an immiscible system poly(2,6-dimethyl-1,4-phenylene ether)–poly(methyl methacrylate) (PPE–PMMA). We compared these two blends to study how PPE behaves when blended with different polymers. In both cases, the structure and phase behavior of polymer melts were studied by means of radial distribution functions (RDFs). Radii of gyration illustrate the static properties. Packing features of the benzene rings were observed in PPE and PS, both PS and PPE were well dispersed over the whole time scale of simulation. Furthermore, there was a tendency for aggregation of PMMA chains in PPE–PMMA systems. The mean squared displacements of monomers and whole chains describe the mobility of polymers in various systems.