التفاصيل البيبلوغرافية
| العنوان: |
Biaxial Stretch-Induced Crystallization of Polymers: A Molecular Dynamics Simulation Study |
| المؤلفون: |
Cui Nie (10766005), Fan Peng (1708057), Tingyu Xu (5219645), Yiwei Ding (11605002), Junfang Sheng (11473784), Wei Chen (23863), Liangbin Li (1313925) |
| سنة النشر: |
2021 |
| المجموعة: |
Smithsonian Institution: Digital Repository |
| مصطلحات موضوعية: |
Biophysics, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, main driving force, highly oriented melts, form shish structures, conformational entropy reduction, crystal cluster merging, higher orientation corresponds, high segment orientation, secondary nucleation model, nucleation induction period, chain stiffness exhibits, study biaxial stretch, crystal growth rates, biaxial stretch, crystal nucleation, different stiffness, chain conformation, stretch ratios, orientation plays, nucleation occurs, enhanced nucleation, x <, results show, quantitatively expressed, negative correlation, induced crystallization, individual roles |
| الوصف: |
Molecular dynamics (MD) simulations are employed to study biaxial stretch-induced crystallization of polymers, during which the individual roles of chain conformation and orientation on crystal nucleation and growth are clarified. Systems with different stiffness and orientations are constructed by changing the stretch ratios of the x - and y- axis, which allow us to figure out the individual contributions of chain conformation and orientation to flow-enhanced nucleation. The results show that nucleation occurs in areas with high segment orientation, and the higher orientation corresponds to the shorter nucleation induction period. The relationship between the nucleation induction period and orientation is quantitatively expressed, which indicates that orientation plays a dominant role in flow-enhanced nucleation. On the other hand, the results show that chain stiffness exhibits a negative correlation with nucleation in biaxial stretch, supporting that conformational entropy reduction is not the main driving force in flow-induced crystallization of polymers. With the secondary nucleation model, the crystal growth rates in different directions correlate well with the orientation at the growth front of the clusters, further confirming the decisive role of orientation in crystal nucleation and growth. Finally, crystal cluster merging is proposed to be a way to form shish structures in highly oriented melts. |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
unknown |
| Relation: |
https://figshare.com/articles/journal_contribution/Biaxial_Stretch-Induced_Crystallization_of_Polymers_A_Molecular_Dynamics_Simulation_Study/16869608 |
| DOI: |
10.1021/acs.macromol.1c01606.s001 |
| الاتاحة: |
https://doi.org/10.1021/acs.macromol.1c01606.s001 |
| Rights: |
CC BY-NC 4.0 |
| رقم الانضمام: |
edsbas.DB8D7BBB |
| قاعدة البيانات: |
BASE |