Polymer composites made of binary polymer blends have found a wide range of scientific and technological applications nowadays. Because of the difficulties of conventional experimental and computational schemes in simultaneously revealing the morphological and rheological properties of the blend during a practical processing, we describe herein a versatile strategy by which multiscale computer simulation schemes may be used to investigate the stress-morphology coupling of a polymer blend (Nylon 6/ACM in this study) that mimics the conditions in a real extruder. While the basic material (i.e., interaction parameter and friction coefficient) and rheological (i.e., entanglement molecular weight and relaxation time constant) parameters for the individual polymer species are determined from atomistic molecular dynamics simulation and routine rheological measurement, respectively, the composition-stress-morphology relationship crucial for scientific understanding and preliminary industrial designs can then be systematically explored using large-scale rheological simulator (NAPLES in this study) without recruiting any freely adjustable parameters. The simulation results reveal that the blend composition and, in particular, stress history—modeled herein by strain-ramped oscillatory flow—can be utilized to gain further controls over the blend morphology beyond that determined by the intrinsic miscibility. In future perspectives, coarse-grained simulation schemes can be readily incorporated to help obtain the rheological parameters so that the full task may be accomplished within multiscale computer simulations.

如今，由二元聚合物共混物制成的聚合物复合材料已发现了广泛的科学和技术应用。由于常规实验和计算方案难以同时揭示混合物在实际加工过程中的形态和流变特性，因此我们在此描述了一种通用的策略，通过该策略可以使用多尺度计算机模拟方案来研究应力和形态的耦合。模仿真实挤出机中条件的聚合物共混物（本研究中为尼龙6 / ACM）。而基础材料（即相互作用参数和摩擦系数）和流变学（即 分别从原子分子动力学模拟和常规流变学测量确定单个聚合物种类的缠结分子量和弛豫时间常数）参数，然后可以使用大分子系统地探索对于科学理解和初步工业设计至关重要的组成-应力-形态关系。规模的流变模拟器（本研究中为NAPLES），而无需募集任何可自由调节的参数。仿真结果表明，掺混物的成分，尤其是应力历史（此处是通过应变倾斜的振荡流建模）可以用来获得对掺混物形态的进一步控制，其范围超出了固有混溶性所决定的范围。在未来的角度来看，