用分子动力学方法（ＭＤ）研究了单链聚乙烯在不同温度（１００Ｋ、２００Ｋ、３００Ｋ、４００Ｋ、５００Ｋ）下的结晶过程，并用能量和结构参数进行了描述．结果表明伸直分子链的结晶过程都经历了三个阶段，首先是伸直链的卷曲与聚集，然后通过链段的排列形成规整的片晶结构，最后是结晶形成的片晶在结构与能量上的涨落变化。研究表明，结晶温度越高，分子链的内聚速度越快．研究发现，分子链在内聚阶段经历一个局部凝聚的中间状态，在结晶温度很低（１００Ｋ）时，局部凝聚的结构是有序的．而在５００Ｋ时，该结构为无规线团．结晶温度的差异，一般来说，将导致得到的片晶厚度的不同．对于模拟的单链，随着结晶温度的降低而形成了较厚的片晶．该行为与聚乙烯本体结晶中片晶厚度对结晶温度的依赖性相反．在有序化阶段和之后的片晶调整运动阶段，分子链线团的回转半径基本保持不变．这与宏观多链体系的结果相同．另外，在模拟中发现，尺寸微小的单链聚乙烯晶片的扭转运动 The crystallization process of single-chain polyethylene at different temperatures (100K, 200K, 300K, 400K, 500K) was studied by molecular dynamics (MD) and described by energy and structure parameters. The results show that the crystallization process of straightened molecular chains have gone through three stages, the first is the crimp and aggregation of the strands, and then the regular sheet-like structure is formed by the arrangement of the segments. Finally, the crystalline lamella formed in structure and energy Change on the fluctuation. Studies have shown that the higher the crystallization temperature, the faster the cohesion of the molecular chain. It was found that the molecular chains undergo a local aggregation in the cohesive phase, and the structure of local aggregation is orderly at a very low crystallization temperature (100 K). At 500K, the structure is a random coil. Differences in crystallisation temperatures, in general, lead to differences in the thickness of the obtained lamellae. For the mimicked single strands, thicker platelets were formed as the crystallization temperature decreased. This behavior is in contrast to the dependence of the thickness of the bulk of the polyethylene on the crystallisation temperature. In the stage of sequential and subsequent stages of sheet-grain adjustment movement, the radius of gyration of molecular chain clumps basically remained unchanged. This is the same result as the macrodp chain system. In addition, it was found in the simulation that the twisting movement of the single-size polyethylene wafer with a small size was found