采用粗粒化聚乙烯醇模型,应用大规模分子动力学分别模拟半晶态和非晶态聚合物的单轴拉伸变形,探究两者潜在的变形机理.半晶态聚合物的应变软化过程主要发生在晶区,而应变强化过程主要体现在非晶区.晶区在屈服点发生滑移,初始滑移形成使晶区变化需要的拉伸力变小,而发生应变软化.随着应变的增大,各分子链段协同作用使二者分子链的解缠结达到最大,取向趋向于拉伸方向,从而使拉伸应力增大发生应变强化.重要的是还得到半晶态聚合物中的非晶区,表现出与非晶态聚合物相似的应力-应变行为.
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