采用分子动力学模拟方法研究了聚丙烯（PP）/尼龙11（PA11）共混物的相互作用参数,并将其转化为介观动力学MesoDyn模拟的输入参数。MesoDyn模拟研究了PP和PA11介观相分离行为,得到了共混物的介观形貌与动力学演变过程。结果表明,通过比较混合物的有序度参数的大小可以判断混合物的相容性,当PP/PA11为90/10时,混合物具有一定的相容性。通过模拟得到的等密度图可以观察混合物的介观形貌,其形貌与实验结果基本一致。
The interaction parameters of PP/PA11 blends were simulated by molecular dynamics simulation,then they were converted into the mesoscopic dynamic MesoDyn input parameters.MesoDyn simulation method was used to simulate the mesoscopic phase separation behavior of polypropylene（PP） with polyamide11（PA11）,and the morphology and kinetic formation process of copolymer aggregate were obtained.The order parameters computed for different blends can predict the blend miscibility,and at 90/10 blend composition of PP/PA11,partial miscibility was observed.Kinetics of phase separation was examined using density profiles calculated from the MesoDyn approach to examine mesoscopic morphology of the blends,and the morphologies of this study are correlated well with the reported data.
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