共缩聚反应中延迟结晶行为的分子模拟  

Molecular Simulation of Retarded Crystallization Behavior in Condensation Copolymerization

作　　者：刘静[1,2] 马禹[1,2] 余木火[1,2] 

机构地区：[1]东华大学材料科学与工程学院,上海201620 [2]东华大学纤维材料改性国家重点实验室,上海201620

出　　处：《东华大学学报（自然科学版）》2016年第5期622-627,653,共7页Journal of Donghua University(Natural Science)

基　　金：国家自然科学基金资助项目(21204011);国家重点基础研究发展计划资助项目(2011CB606101)

摘　　要：采用分子模拟方法研究了共缩聚反应中共聚单体摩尔分数对聚合过程中结晶行为的影响.对比均缩聚和共缩聚的反应动力学过程,发现添加共聚单体可以在推迟结晶行为发生的同时增加聚合产物的相对分子质量.此外,添加共聚单体后获得的晶体厚度较薄、晶体端表面非晶层较厚.随着反应体系中共聚单体摩尔分数的增加,获得的晶体表面具有大量的松散折叠,表面能增加,这种结构有助于提高聚合物晶体的溶解性能.The influence of comonomer mole fraction on the crystallization behavior in condensation copolymerization was studied by the molecular simulation method. By comparing the kinetics of homopolycondensation and condensation copolymerization, it could be found that the comonomer would delay the occurrences of crystallization and increase the molecular weight of polymers. It could also be found that the thickness of crystal was decreased and the amorphous layer on the crystal surface became thicker when the system reacted with comonomers. With the increase of comonomer mole fraction, lots of loose loops existed in the crystal and a large surface energy was obtained. Therefore, such structures were prone to imorove the dissolving properties of polymers.

关 键 词：结晶 共缩聚 分子模拟 

分 类 号：TQ311[化学工程—高聚物工业]