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首页> 外文会议>STLE/ASME Joint International Tribology Conference >QUANTIFICATION OF THE SURFACE MORPHOLOGY OF LUBRICANT FILMS WITH POLAR END GROUPS USING MOLECULAR DYNAMICS SIMULATION PERIODIC CHANGES IN MORPHOLOGY DEPENDING ON FILM THICKNESS
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QUANTIFICATION OF THE SURFACE MORPHOLOGY OF LUBRICANT FILMS WITH POLAR END GROUPS USING MOLECULAR DYNAMICS SIMULATION PERIODIC CHANGES IN MORPHOLOGY DEPENDING ON FILM THICKNESS

机译：使用分子动力学模拟膜厚度定期变化与极端基团的润滑膜表面形态的定量

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摘要

Using a coarse-grained molecular dynamics simulation based on the bead-spring polymer model, we reproduced the film distribution of molecularly thin lubricant films with polar end groups coated on the disk surface and quantified the film surface morphology using a molecular-probe scanning method. We found that the film surface morphology changed periodically with increasing the film thickness. The monolayer of a polar lubricant that entirely covers the solid surface provides a flat lubricant surface by exposing its nonpolar backbone outside of the monolayer. By increasing film thickness, the end beads aggregate to make clusters, and bulges form on the lubricant surface accompanying an increase in surface roughness. The bulges continue to grow up even though the averaged film thickness reaches or exceeds the bilayer thickness. With further increases in film thickness, the clusters start to be uniformly distributed in the lateral direction to clearly form a third layer. As for the formation of fourth-fifth layers, the process is basically the same as that for the second-third layers. Through our calculations of the intermolecular potential field and the intermolecular force field, these values are found to change periodically and are synchronized with the formation of molecule aggregations, which explains the mechanism of forming the layered structure that is inherent to a polar lubricant.
机译：使用基于珠子弹簧聚合物模型的粗粒分子动力学模拟，我们使用涂覆在盘表面上的极端基团再现分子薄润滑膜的薄膜分布，并使用分子探针扫描方法量化膜表面形态。我们发现，随着膜厚度的增加，薄膜表面形态周期性地发生变化。完全覆盖固体表面的极性润滑剂的单层通过在单层外部暴露其非极性骨架来提供平坦的润滑剂表面。通过增加膜厚度，端部珠粒聚集成簇，并在伴随表面粗糙度的增加的润滑剂表面上凸起。即使平均膜厚度达到或超过双层厚度，凸起仍然成长。随着膜厚度的进一步增加，簇开始均匀地分布在横向方向上以清楚地形成第三层。对于第四五层的形成，该过程基本上与第二三层相同。通过我们的分子间电位场和分子间力场的计算，发现这些值周期性地改变，并与分子聚集的形成同步，这解释了形成了极性润滑剂所固有的层状结构的机制。

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