Effect of polymer chain stiffness on initial stages of crystallization of polyetherimides: Coarse‐grained computer simulation

• Published in: Journal of polymer science. Part B, Polymer physics Polymer physics, 2017-08, Vol.55 (16), p.1254-1265
• Main Authors: Markina, Anastasia, Ivanov, Viktor, Komarov, Pavel, Larin, Sergey, Kenny, José Maria, Lyulin, Sergey
• Format: Article
• Language: English
• Subjects: Chains (polymeric); Coarsening; Computer simulation; Crystallization; Dissipation; dissipative particle dynamics; Melts (crystal growth); multiscale computer simulation; Polyetherimides; Polyimide resins; polyimides; Stiffness
• ISSN: 0887-6266; 1099-0488
• DOI: 10.1002/polb.24380

ABSTRACT We use dissipative particle dynamics simulation to study the role of the intramolecular stiffness in the crystallization process of aromatic polyetherimides. We have developed and parameterized a coarse‐grained model for polyimides R‐BAPB and R‐BAPS, which have similar chemical structures but different macroscopic properties. The former one is known as semicrystalline, while the latter one is amorphous. In our model, the only difference between these two polyimides is the intramolecular stiffness. We show that this model can reasonably reproduce the structure formation in polyimide melts. We observe initial stages of crystallization of polyimide R–BAPB while R‐BAPS stays amorphous. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2017, 55, 1254–1265 A coarse‐grained model was developed for two polyimides with slightly different chemical structures but significantly different macroscopic properties (one is semicrystalline, another one is amorphous). In this model, the only difference between these two polyimides is the intramolecular stiffness. Dissipative particle dynamics simulations are performed, demonstrating that this model can reasonably reproduce the difference in crystallization behavior of these polyimides.