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