Simulating local mobility and mechanical properties of thermostable polyimides with different dianhydride fragments

ABSTRACT The dynamic and mechanical properties of the three thermoplastic polyimides—crystallizable polyimide BPDA‐P3 and amorphous polyimides ODPA‐P3 and aBPDA‐P3—have been simulated using the atomistic molecular dynamics technique. The three simulated polyimides differ in the chemical structure of...

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Published in:Journal of polymer science. Part B, Polymer physics Polymer physics, 2018-03, Vol.56 (5), p.375-382
Main Authors: Nazarychev, Victor M., Dobrovskiy, Alexey Yu, Larin, Sergey V., Lyulin, Alexey V., Lyulin, Sergey V.
Format: Article
Language:English
Subjects:
Deformation
Fragility
Fragmentation
Fragments
Glass transition temperature
local orientational mobility
Mechanical properties
Molecular dynamics
Polyimide resins
polyimides
Simulation
Strain hardening
strain‐hardening modulus
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Summary:ABSTRACT The dynamic and mechanical properties of the three thermoplastic polyimides—crystallizable polyimide BPDA‐P3 and amorphous polyimides ODPA‐P3 and aBPDA‐P3—have been simulated using the atomistic molecular dynamics technique. The three simulated polyimides differ in the chemical structure of their corresponding dianhydride fragments. Analyzing the local orientational mobility of different phenylene rings, it has been established that the increase of the glass‐transition temperature (Tg) in the ordered set TgaBPDA−P3>TgBPDA−P3>TgODPA−P3 is caused by the slowing down of the phthalimide rings relaxation in the corresponding dianhydride fragments. It has been observed that rather poor mechanical characteristics upon aBPDA‐P3 stretching in the strain‐hardening regime are also due to the low orientational mobility of the phthalimide rings. The correlation between the dynamic fragility and the polyimides strain‐hardening moduli has been observed; the increase of the dynamic fragility leads to the increase of the strain‐hardening modulus. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2018, 56, 375–382 The dynamic and mechanical properties of three thermoplastic polyimides BPDA‐P3, ODPA‐P3, and aBPDA‐P3 are simulated using the atomistic molecular dynamics technique. The correlation between the dynamic fragility and the polyimides strain‐hardening moduli are observed.
ISSN:0887-6266
1099-0488
DOI:10.1002/polb.24550