Effect of Temperature on Flow-Induced Crystallization of Isotactic Polypropylene: A Molecular-Dynamics Study

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 T_max = 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 T_max 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.