聚乙烯高分子冷结晶行为的分子动力学模拟

Molecular Dynamics Simulation of Cold Crystallization Behavior of Polyethylene Polymers

采用分子动力学模拟,研究了两种在不同初始温度下淬冷得到的非晶高分子体系在后续相同的升温过程中的冷结晶行为,对冷结晶过程中高分子体系的结晶度、键取向序、茎秆长度和晶体形貌的变化进行了研究,发现在淬冷前初始温度更高的体系比温度更低的体系更早结晶的反常结晶现象,其结果与文献中实验观察一致.

In this paper,molecular dynamics simulations are used to study the cold crystallization behavior of two amorphous polymer systems quenched at different initial temperatures during the same heating process.The changes of crystallinity,bond orien-tation,stem length and crystal morphology of the polymer system during the cold crystallization process are studied,and it is found that the system with a higher initial temperature crystallizes earlier than the system with a lower temperature before quenching,and the results are consistent with the experimental observations in the literature.