摘要
用计算机的分子模拟技术产生两种非晶形模型：芳香族聚砜和聚氨酯酰亚胺．产生芳香族的聚砜结构是为了证实模拟的正确性和精确性．分析聚氨酯酰亚胺的非晶形结构所得的径向分布函数表明此种聚合物近程有序而远程无序．通过提供室温下的聚合物的密度，用ＭｏｎｔｅＣａｒｌｏ法中的偏倚抽样法产生２０种构象并优化所得的三维非晶形结构，元胞的边长非常接近，更证实了假设聚氨酯酰亚胺的非晶形结构是正确的．所得最优结构的密度为（０９７００±０１２）×１０３ｋｇ／ｍ３，内聚能密度和溶度参数也与实验值相近，与未改性的聚酰亚胺（ＰＩ）相比有所下降，说明聚氨酯的引入切断了主链的共轭体系，降低了刚性，就链结构而言，使柔性增加，改善了ＰＩ的工艺加工性．
Using molecular simulation, generated two amorphous models: polysulfone and polyurethaneimide. The purpose to generate polysulfone was to verify the validity of the model. The diametral distribution of the model of the Polyurethaneimide showed no evidence of longrange order but having shortrange order. The all parameters obtained from utilizing period boundry conditions were almost equal. It showed the propose of the amorphism was right. The optimum density was (0 970 0±0 12)×10 3 kg/m 3. It was in good agreement with experimental data (1 2×10 3 kg/m 3). The cohesive energy and solubility parameter δ calculated were also good. From all of the above, molecular simulation can simulate amorphous structure, and it can be used to guide the experiment.
出处
《湖北大学学报（自然科学版）》
CAS
1998年第1期51-54,共4页
Journal of Hubei University：Natural Science
关键词
计算机
分子模拟
聚氨酯酰亚胺
Computer
Molecular simulation
Polyurethaneimide
