Coarse grained simulation of the aggregation and structure control of polyethylene nanocrystals

Abstract Polyethylene (PE) telechelics with carboxylate functional groups at both ends have been shown to assemble into hexagonal nanocrystal platelets a height defined by their chain length in basic CsOH-solution. In this coarse grained (CG) simulation study we show how properties of the alter aggregation and crystallization behavior those telechelics. Systematic variation parameters CG model showed that important factors which control nanoparticle stability structure are PE hydrophilicity steric demand head groups. To characterize process analyzed number size obtained aggregates as well intramolecular order intermolecular alignment polymer chains. By comparison atomistic data, it could be simulations representing different chemical systems can emulated specific, parameter sets. Thus, results from (generic) models used explain effect counterions on nanocrystals.