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Unveiling the Nanoconfinement Effect on Crystallization of Semicrystalline Polymers Using Coarse-Grained Molecular Dynamics Simulations

التفاصيل البيبلوغرافية
العنوان: Unveiling the Nanoconfinement Effect on Crystallization of Semicrystalline Polymers Using Coarse-Grained Molecular Dynamics Simulations
المؤلفون: Ji Yang, Yitong Chen, Zhangke Yang, Linjiale Dai, Hongseok Choi, Zhaoxu Meng
المصدر: Polymers, Vol 16, Iss 8, p 1155 (2024)
بيانات النشر: MDPI AG
سنة النشر: 2024
المجموعة: Directory of Open Access Journals: DOAJ Articles
مصطلحات موضوعية: semicrystalline polymers, nanoconfinement, coarse-grained molecular dynamics, heterogeneous crystallization, Organic chemistry, QD241-441
الوصف: Semicrystalline polymers under nanoconfinement show distinct structural and thermomechanical properties compared to their bulk counterparts. Despite extensive research on semicrystalline polymers under nanoconfinement, the nanoconfinement effect on the local crystallization process and the unique structural evolution of such polymers have not been fully understood. In this study, we unveil such effects by using coarse-grained molecular dynamics simulations to study the crystallization process of a model semicrystalline polymer—polyvinyl alcohol (PVA)—under different levels of nanoconfinement induced by nanoparticles that are represented implicitly. We quantify in detail the evolution of the degree of crystallinity ( X C ) of PVA and examine distinct crystalline regions from simulation results. The results show that nanoconfinement can promote the crystallization process, especially at the early stage, and the interfaces between nanoparticles and polymer can function as crystallite nucleation sites. In general, the final X C of PVA increases with the levels of nanoconfinement. Further, nanoconfined cases show region-dependent X C with higher and earlier increase of X C in regions closer to the interfaces. By tracking region-dependent X C evolution, our results indicate that nanoconfinement can lead to a heterogenous crystallization process with a second-stage crystallite nucleation in regions further away from the interfaces. In addition, our results show that even under very high cooling rates, the nanoconfinement still promotes the crystallization of PVA. This study provides important insights into the underlying mechanisms for the intricate interplay between nanoconfinement and the crystallization behaviors of semicrystalline polymer, with the potential to guide the design and characterization of semicrystalline polymer-based ...
نوع الوثيقة: article in journal/newspaper
اللغة: English
تدمد: 2073-4360
Relation: https://www.mdpi.com/2073-4360/16/8/1155; https://doaj.org/toc/2073-4360; https://doaj.org/article/450d8de4a72b4ec2aa46249eee4cf15c
DOI: 10.3390/polym16081155
الاتاحة: https://doi.org/10.3390/polym16081155
https://doaj.org/article/450d8de4a72b4ec2aa46249eee4cf15c
رقم الانضمام: edsbas.CAC23EC1
قاعدة البيانات: BASE
الوصف
تدمد:20734360
DOI:10.3390/polym16081155