期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 152, 期 -, 页码 158-164出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2018.05.039
关键词
Poly-(phthalazinone ether sulfone ketone (PPESK); Glass transition temperature (T-g); Cohesive energy density (CED); Mechanical properties; Molecular dynamics (MD) simulation
资金
- National Natural Science Foundation of China [21673018, 51373159, 21703168]
- Sichuan University of Science and Engineering [2017RCL44]
Five novel poly-(phthalazinone ether sulfone ketone (PPESK) polymers were designed by introducing the sbndNO(2), sbndNH(2), sbndN(3), sbndONO(2) and sbndNF(2) function groups into the polymer chain. The glass transition temperature (T-g), density, cohesive energy density (CED), solubility parameters (delta) and mechanical properties were simulated via the molecular dynamics (MD) method for these novel polymers. The T-g values of all these polymers were predicted above 500 K, and especially that of the sbndNH(2) substituted polymer close to 600 K. Cohesive energy density (CED) and solubility parameter (delta) 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 (gamma) indicate that these polymers have good mechanical properties and plastic properties, and the K/G and Cauchy pressure (C-12-C-44) indicate that they have good ductility.
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