PP与PA6共混相容性的分子、介观动力学模拟  

Molecular Dynamics and Mesoscopic Dynamics Simulation of the Compatibility of Polypropylene/polyamide-6 Blends

作　　者：吴飞[1] 杨帆[1] 张鹏[1] 李彦周[1] 陈占春[1] 

机构地区：[1]太原理工大学机械工程学院,煤矿综采装备山西省重点实验室,太原030024

出　　处：《科学技术与工程》2017年第23期13-17,共5页Science Technology and Engineering

基　　金：国家自然科学基金青年科学基金(51303123);太原理工大学青年基金(2012L065)资助

摘　　要：运用分子动力学(MD)和介观动力学(Meso Dyn)方法,分别从微观和介观层面研究不同PP/PA6(10/90、30/70、50/50、70/30、90/10)共混比的相容性和结构相貌。MD模拟中比较Flory-Huggins参数(χAB)和临界作用参数(χC)以及分子间C-C原子对径向分布函数。结果显示:当PP/PA6混合比为10/90和90/10时相容性较好,其他混合比的相容性很差。为获得介观层次混合体系的相貌结构,运用Meso Dyn方法研究混合物平衡态的等密度图并计算混合物的有序度参数,结果发现:PP/PA6共混比为10/90和90/10时混合物有序度参数略小于0.1;而其他混合比体系的有序度参数都大于0.1,介观模拟得到的结果和微观模拟的结果高度一致,验证了计算机模拟的准确性。The compatibility and mesoscopic formation of poly（ propylene）/poly（ amide-6） blends（ with mixing ratio of 10/90,30/70,50/50,70/30 and 90/10） were studied by molecular dynamics（ MD） and mesoscopic dynamics（ Meso Dyn）. Compared Flory-Huggins parameter（ χAB） with critical parameter,the radial distribution functions of the inter-molecular carbon atomic pairs which obtained by MD simulations,the results showed that in the mixing of 10/90 and 90/10 PP/PA6 blends were miscible, the others were immiscible. The Meso Dyn simulations were used to simulated the order parameter and iso-density profile in order to investigated the mesoscopic formation. The results showed that order parameter were less than 0. 1 when PP/PA6 mixing ratio were10/90 and 90/10,the rest were greater than 0. 1. The Meso Dyn simulated results was highly match with MD simulation,which proved the accuracy of computer simulations.

关 键 词：分子动力学模拟 介观动力学模拟 相容性 

分 类 号：O641.3[理学—物理化学]