Abstract: The miscibility and mesophase formation of the binary Polypropylene (PP) /Polyamide-11 (PA11)blends (with weight ratio at 10/90, 30/70, 50/50, 70/30 and 90/10) are investigated by atomistic molecular (MD) and mesoscopic dynamic (MesoDyn) simulations. The Flory-Huggins parameters (χ) determined from the cohesive energy densities and the radial distribution functions (g(r)) of the inter-molecular carbon atomic pairs of PP-PP, PA11-PA11 and PP-PA11 chains in the blends suggest that PP/PA11 90/10 blends are more miscible. As a further proof, the MesoDyn program was used to simulate the phase separation dynamics of the blends at the mesoscopic level. Interaction parameters obtained from atomistic simulations along with other structure-dependent (monomer number and length, the characteristic ratio) parameters were subsequently supplied in the mesoscopic simulations.

Key words: molecular dynamics, blends, mesoscopic dynamic, miscibility

摘要： 采用分子动力学（MD）和介观动力学（MesoDyn）模拟方法研究了不同质量含量（10/90、30/70、50/50、70/30和90/10）PP/PA11共混物的相容性和介观形态结构。通过对MD模拟得到的Flory-Huggins相互作用参数（χ）和PP-PP、PA11-PA11及PP-PA11分子间C-C原子对径向分布函数的研究表明：当PP与PA含量为90/10时两者具有一定的相容性，而其它比例的相容性则较差。为了进一步研究共混物的介观形态结构，采用MesoDyn模拟方法在介观尺度对共混体系的介观形貌进行了研究，将通过MD模拟计算的分子间相互作用参数和其他结构参数（重复单元个数、聚合度和极限特征比等）转化为MesoDyn模拟的输入参数，实现了微、介观多尺度模拟的连接。

关键词: 分子动力学, 共混物, 介观动力学, 相容性