Despite many investigations, phase inversion in rubber/plastic blends and its origin are far from being understood. Here we focus on the heterogeneous phase inversion in partially miscible blend of polyolefin elastomer (POE) and polypropylene (PP) using the classical density functional approach. We have shown that the blend decomposes into the POE-rich and PP-rich phases on the surfaces of POE or PP domains. For example, the free energy barriers and critical sizes of the POE-rich droplets on the two surfaces obviously decrease compared to the analogous values in the homogeneous nucleation. These values can be further reduced after introduction of nanoparticles, which act as the compatibilizer, improving morphology and final properties of the blend. These results indicate different phase inversion mechanisms in the blend, and can explain why different sizes of nanoparticles can observed in experiments.

尽管进行了许多研究，但橡胶/塑料共混物中的相转化及其起源尚不清楚。在这里，我们着眼于使用经典密度泛函方法的聚烯烃弹性体（POE）和聚丙烯（PP）的部分混溶共混物中的非均相转化。我们已经显示，共混物在POE或PP域的表面上分解为POE富相和PP富相。例如，与均匀成核中的类似值相比，两个表面上富含POE的液滴的自由能垒和临界尺寸明显减小。在引入充当相容剂的纳米颗粒后，可以进一步降低这些值，从而改善了共混物的形态和最终性能。这些结果表明共混物中存在不同的相转化机制，