纳米注塑聚合物-金属异质界面黏合行为的分子动力学模拟
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江西省自然科学基金面上项目(20202BAB204016);国家自然科学基金资助项目(51565034)


Molecular Dynamics Simulation of the Adhesion Behavior of the Polymer-Metal Interface in Nano Injection Molding
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    摘要:

    基于分子动力学模拟实验研究了纳米注塑成型聚合物-金属异质界面黏合行为与锚栓机制。以金属Cu为金属基材,构建了包含纳米级矩形槽、V型槽及无纳米凹坑结构3种Cu基材模型;以尼龙6(PA6)、聚对苯二甲酸丁二醇酯(PBT)、聚甲基丙烯酸甲酯(PMMA)等为实验材料建立了包含聚合度均为15的聚合物层模型,进而组合得到了9种包含真空层的聚合物-Cu三层界面特征模型。模拟实验结果表明,聚合物在基材凹槽的填充过程中呈现出明显的壁面滑移现象,壁面滑移与材料极性呈正相关趋势;纳米级凹槽界面可以显著提升聚合物-金属界面结合强度,相较于矩形凹槽,V型凹槽更有利于聚合物-金属界面凹槽填充与黏合;界面特征相同条件下,PA6-Cu体系界面能、填充率均最大,PBT-Cu次之,PMMA-Cu最低。

    Abstract:

    Molecular dynamics simulations were proposed to study the interfacial adhesion behavior of polymer-metal interfaces in nano molding. Three kinds of copper (Cu) substrate layers containing the nano-scale rectangular slot, V-shaped slot and no nano-pit structure were constructed. Nylon6 (PA6), polybutylene terephthalate (PBT) and polymethyl methacrylate (PMMA) were chosen as candidate polymer, and each layer consisting of 22, 13 and 26 chains with a degree of polymerization of 15 were built successively. Then nine paired polymer-metal interfacial systems consisted of the metal, polymer and vacuum layer from bottom to top were constructed respectively. Simulation results show that the wall-slip behavior was pronounced in nano injection molding. Material polarity has a positive effect on the wall-slip behavior. The nano-scale slot interfaces can significantly improve the polymer-metal interface bonding strength. Compared with rectangular slot, "V" slot is more conducive to enhance the interfacial adhesion performance of the polymer-metal systems. With the same interfacial characteristics, PA6-Cu system shows the largest interface energy and the best filling rate, followed by PBT-Cu system, while PMMA-Cu system shows the poorest interfacial adhesion effects.

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周 锋, 李宏晨, 刘东雷, 辛 勇, 易泽伟.纳米注塑聚合物-金属异质界面黏合行为的分子动力学模拟[J].高分子材料科学与工程,2021,37(3):100-105.

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  • 在线发布日期: 2021-06-08
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