Molecular dynamics simulation on the physical properties of the novel designed poly-(phthalazinone ether sulfone ketone) (PPESK)

Abstract

Five novel poly-(phthalazinone ether sulfone ketone (PPESK) polymers were designed by introducing the sbndNO2, sbndNH2, sbndN3, sbndONO2 and sbndNF2 function groups into the polymer chain. The glass transition temperature (Tg), density, cohesive energy density (CED), solubility parameters (δ) and mechanical properties were simulated via the molecular dynamics (MD) method for these novel polymers. The Tg values of all these polymers were predicted above 500 K, and especially that of the sbndNH2 substituted polymer close to 600 K. Cohesive energy density (CED) and solubility parameter (δ) values of these five polymers were predicted very close at 298 K, implying that they have similar solubility. The predicted Young's modulus (E), Bulk modulus (K), Shear modulus (G) and Poisson’s ratio (γ) indicate that these polymers have good mechanical properties and plastic properties, and the K/G and Cauchy pressure (C12-C44) indicate that they have good ductility.