期刊论文

Using Group Contribution Method and Molecular Dynamics to Predict the Glass Transition Temperature of Poly(p-phenylene isophthalamide)

Wu Hongmei

中文

高等学校化学学报

0251-0790

2019

40

1

180-186

10.7503/cjcu20180344

National Natural Science Foundation of China [21104031]; Graduate Science Foundation in University of South China, China [2018KYY046]

本校为第一且通讯机构

采用基团贡献法(GC)和分子动力学法(MD)模拟了聚间苯二甲酰间苯二胺纤维(MPDI)和聚对苯二甲酰对苯二胺(PPTA)的玻璃化转变温度,并与实验值进行了对比.结果表明,使用基团贡献法和分子动力学法测得的MPDI和PPTA的玻璃化转变温度与实验值接近,说明基团贡献法和分子动力学法可以用来预测芳香族聚酰胺的玻璃化转变温度.在此基础上,采用GC和MD预测了聚间苯二甲酰对苯二胺(PPIA)的玻璃化转变温度.在MD模拟中,对密度、比体积、回转半径和非键相互作用随温度的变化规律进行了分析.结果表明,自由体积理论能较好地解释PPIA的玻璃化转变现象,其中非键相互作用随温度的变化是玻璃化转变的本质原因.PPIA的玻璃...

Aramid fibers mainly include wholly aromatic polyamide and heterocyclic aromatic polyamide, while the wholly aromatic polyamides(aramids) are considered to be high-performance organic materials due to their outstanding thermal and mechanical properties. Their high-performances arise from their aromatic structure and amide linkages. The better known commercial aramids, poly(p-phenylene terephthalamide)(PPTA) and poly(m-phenylene isophthalamide)(MPDI), are used in advanced technologies and have been transformed into high-strength and flame-retard...