دورية
Fine-Tuning Gradient Copolymers with Diverse and Controlled Microstructure and Mechanical Properties via Monomer Sequence Distribution: An In Silico Study
| العنوان: | Fine-Tuning Gradient Copolymers with Diverse and Controlled Microstructure and Mechanical Properties via Monomer Sequence Distribution: An In Silico Study |
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| المؤلفون: | Xing, Ji-Yuan, Li, Sheng, Shi, Rui, Lu, Zhong-Yuan |
| المصدر: | Macromolecules; January 2024, Vol. 57 Issue: 1 p385-395, 11p |
| مستخلص: | The microstructure of polymer chains plays a critical role in determining the performance of polymeric materials. Various studies have demonstrated that aside from the overall copolymer composition, the distribution of monomers along the polymer chains is a crucial microstructural factor in controlling the morphologies of the polymer chains. Gradient copolymers, which possess a gradual change in composition along the chain backbone, can exhibit diverse monomer sequence distributions due to variations in compositions. In this study, we conducted a computational investigation using coarse-grained models to systematically assess the effect of the monomer sequence distribution on the microphase separation morphologies and mechanical properties of the as-formed materials. Our findings indicated that systems with different monomer sequence distributions display distinct microphase separation morphologies characterized by effective Flory parameter χeffand microphase separation domain sizes. Additionally, we found that it is possible to modify the monomer sequence distributions to adjust the glass transition temperature (Tg) and the divergence of Tg. Moreover, our research revealed that the unique arrangement of gradient copolymers results in a hierarchical response during tensile deformation process. Specifically, under small strains, the soft segments with a low Tgrespond initially, while the hard domains with a high Tgcome into play under larger strains. The systematic understanding of the relationship between copolymer composition, structure, and properties will facilitate the design of application-oriented polymer materials, enabling the synthesis of more tailored materials for specific applications. |
| قاعدة البيانات: | Supplemental Index |
| تدمد: | 00249297 15205835 |
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| DOI: | 10.1021/acs.macromol.3c01929 |