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首页> 外文期刊>Langmuir: The ACS Journal of Surfaces and Colloids >Effect of Polymer/Solid and Polymer/Vapor Instantaneous Interfaces on the Interfacial Structure and Dynamics of Polymer Melt Systems
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Effect of Polymer/Solid and Polymer/Vapor Instantaneous Interfaces on the Interfacial Structure and Dynamics of Polymer Melt Systems

机译：聚合物/固体和聚合物/蒸汽瞬时界面对聚合物熔体体系界面结构和动力学的影响

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摘要

Polymers are used in a wide range of applications that involve chemical and physical processes taking place at surfaces or interfaces which influence the interaction between the polymer material and the substance that comes into contact with it. Polymer surfaces are usually modified either chemically or physically for specific applications such as facilitating wetting, reducing friction, and enhancing adhesion. The variety and complexity of surface and interfacial processes requires a molecular-level understanding of the structural and dynamical properties of the surface/interface layer to help in the design of materials with desired functional properties. Using molecular dynamics (MD) simulations, we investigate the structure and dynamics at the surface of polymer films. We find that the density profiles of the films as a function of distance relative to an instantaneous surface have a structure indicative of a layering at the polymer/vapor interface similar to the typical layered structure observed at the polymer/substrate interface. However, the interfacial molecules at the polymer/vapor interface have a higher mobility compared to that in the bulk while the mobility of the molecules is lower at the polymer/substrate interface. Time correlation of the instantaneous polymer/vapor interface shows that surface fluctuations are strongly temperature dependent and are directly related to the mobility of polymer chains near the interface.
机译：聚合物的应用范围很广，涉及在表面或界面发生的化学和物理过程，这些过程会影响聚合物材料和与其接触的物质之间的相互作用。聚合物表面通常针对特定应用进行化学或物理修饰，如促进润湿，减少摩擦和增强附着力。表面和界面过程的多样性和复杂性要求在分子层面上了解表面/界面层的结构和动力学特性，以帮助设计具有所需功能特性的材料。使用分子动力学（MD）模拟，我们研究了聚合物薄膜表面的结构和动力学。我们发现，膜的密度分布作为相对于瞬时表面的距离的函数，具有指示在聚合物/蒸气界面处分层的结构，类似于在聚合物/基底界面处观察到的典型分层结构。然而，与本体相比，在聚合物/蒸气界面处的界面分子具有较高的迁移率，而在聚合物/底物界面处分子的迁移率较低。瞬时聚合物/蒸气界面的时间相关性表明，表面波动与温度密切相关，并且与界面附近聚合物链的迁移率直接相关。

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