Abstract
Molecular-dynamics simulations are employed in order to study the flow-induced crystallization (FIC) of isotactic polypropylene from a supercooled state at different temperatures. The study found that FIC displayed the highest rate at a temperature range of Tmax = 330-360 K. By applying the mean first passage time method, the pre-nucleation, nucleation, and growth stages were successfully identified. The pre-nucleation stage was thoroughly examined, and multiple phenomena were observed, including unexpected strain hardening in the vicinity of Tmax and the formation of high ordering areas that acted as nuclei precursors with limited motion along the tensile direction. Additionally, a non-uniformly slowed segmental relaxation was noted, which suggested the existence of cooperative rearranging regions, the percolation of which could potentially explain the strain hardening effect. Furthermore, the size of the critical clusters at the nucleation point was independent of temperature. Finally, stable clusters grew and merged, resulting in the formation of a shish network.
Original language | English |
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Pages (from-to) | 8417–8427 |
Number of pages | 11 |
Journal | Macromolecules |
Volume | 56 |
Issue number | 21 |
DOIs | |
Publication status | Published - 14 Nov 2023 |
Funding
This research forms part of the research programme of DPI, project 831, and we thank the DPI industrial partners for the helpful discussions. This work was carried out on the Dutch national e-infrastructure with the support of SURF Cooperative. Additionally, we want to acknowledge the help and the great scientific support of Prof. Doros N. Theodorou and Dr. Stefanos D. Anogiannakis. We are also thankful to Prof. Gregory Rutledge and Dr. Marat Andreev for their insightful discussions on crystallization. Finally, we are grateful to MSc. Vincent E. Debets for sharing his knowledge on the glassy dynamics.
Funders | Funder number |
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SURF |