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

Yao Shu, Dongtong Wang, Bo Feng, Ning Liu, Yingying Lu, Jichuan Huo, Yong Yi, Peng Bi, Xiaoyong Ding, Yuanjie Shu*, Shaowen Zhang

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

21 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)158-164
Number of pages7
JournalComputational Materials Science
Volume152
DOIs
Publication statusPublished - Sept 2018

Keywords

  • Cohesive energy density (CED)
  • Glass transition temperature (T)
  • Mechanical properties
  • Molecular dynamics (MD) simulation
  • Poly-(phthalazinone ether sulfone ketone (PPESK)

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