This study focuses on investigating interfacial interactions and the adhesion mechanism of polymer‐metal interfaces in nano‐molding. Polyphenylene sulfide (PPS), polyamide 6 (PA6), and isotactic polypropylene (iPP) were chosen as candidate polymers, and aluminum (Al), and copper (Cu) were used as metal substrates. By establishing the metal matrix composed of a rectangular pit with length, width, and depth of 4.5, 4.5, and 2.0 nm, respectively, six paired polymer‐metal interfacial systems in a cuboid of 7.5 × 7.5 × 11.5 nm, consisting of metal, polymer, and vacuum layer (from bottom to top) were constructed. Molecular dynamics simulations were performed to calculate interfacial interactions and bonding processes. Results showed that wall‐slip behavior was pronounced in nano‐molding. Viscoelasticity and polarity of the polymers played a crucial role in interfacial interactions, which guided the wall‐slip behavior and greatly affected the bolt performance. PA6 and PPS were more suitable for molding than iPP on both Al and Cu substrates. PA6 showed the best filling and bonding performances, followed by PPS, while iPP revealed the poorest performances. The Cu substrate exhibited better anchor strength and filling rate than Al substrates with the same polymer.

中文翻译：

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纳米成型中各种聚合物-金属界面的界面相互作用和粘附行为的研究

这项研究的重点是研究纳米成型中的界面相互作用和聚合物-金属界面的粘附机理。选择聚苯硫醚（PPS），聚酰胺6（PA6）和全同立构聚丙烯（iPP）作为候选聚合物，并使用铝（Al）和铜（Cu）作为金属基材。通过建立分别由长，宽和深分别为4.5、4.5和2.0 nm的矩形凹坑组成的金属基质，在7.5×7.5×11.5 nm长方体中形成六对聚合物-金属界面体系，由金属组成，聚合物，并构造真空层（从下到上）。进行分子动力学模拟以计算界面相互作用和键合过程。结果表明，在纳米成型中壁滑行为是明显的。聚合物的粘弹性和极性在界面相互作用中起着至关重要的作用，它指导了壁滑行为并极大地影响了螺栓的性能。在铝和铜基材上，PA6和PPS比iPP更适合模塑。PA6表现出最佳的填充和粘合性能，其次是PPS，而iPP表现出最差的性能。与具有相同聚合物的Al衬底相比，Cu衬底表现出更好的锚固强度和填充率。