用分子模拟方法对近来关于在屈服中是否存在结构改变的问题进行了考察 .结果表明 ,在屈服附近键长与键角没有明显的变化 ,而且分子间相互作用主宰着屈服过程 .研究发现 ,屈服过程中有一个“原子跳跃”的结构转变现象 ,即部分原子的位移超出所有原子平均位移的 1 0倍以上 .另外 ,高分子链间堆砌的复杂性引起屈服点附近的多重原子跳跃发生 .用该结果可以较合理地解释高分子有一个宽的屈服峰 The molecular simulations were used to investigate the recent structural problems in yielding. The results show that there is no obvious change in bond length and bond angle near the yield, and the intermolecular interactions dominate the yield process. It is found that yield In the process, there is a phenomenon of “atomic jump” structural transition, in which the displacement of some atoms exceeds 10 times of the average displacement of all atoms.In addition, the complexity of stacking between macromolecules leads to the occurrence of multiple atomic jumps near the yield point. This result can be more reasonable to explain the polymer has a wide yield peak