Coarse-graining strategies for predicting properties of closely related polymer architectures: A case study of PEEK and PEKK

Abstract The ability of atomistic and coarse-grained models to discern between two polymers of very similar architecture is examined. To this end, polyether ether ketone (PEEK) and polyether ketone ketone (PEKK) are chosen. The difference in glass transition temperature and the similarity in compressive responses of the two polymers are captured by all-atom models. A coarse-graining scheme, with 6 beads per monomer and 3 types of beads, leads to a good approximation of the structure and packing of chains of PEEK and PEKK. The CG model reproduces differences in weakly rate-dependent properties such as $${T}_{\mathrm{g}}$$. Comparison between strongly rate-dependent uniaxial stress–strain responses of these two polymers requires a knowledge of the scaling between physical strain rate in one to the effective rate in the other. The scaling can be approximately determined by comparing the variation of yield strength with strain rate, obtained from small-sized simulations. Graphic abstract