Molecular dynamics Simulation for analysis of surface morphology of lubricant films with functional end Groups
Molecular dynamics Simulation for analysis of surface morphology of lubricant films with functional end Groups
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DOI：
10.1109/tmag.2005.855241
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发表时间：
2005-04
影响因子：
2.1
通讯作者：
S. Ogata;Y. Mitsuya;Hedong Zhang;K. Fukuzawa
中科院分区：
文献类型：
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作者：
S. Ogata;Y. Mitsuya;Hedong Zhang;K. Fukuzawa
采用粗粒化分子动力学模拟方法对固体表面含功能性端基的润滑油膜的表面形貌进行了模拟。通过引入类似于扫描探针显微镜的分子探针扫描方法，我们定量研究了端基官能度和聚合物长度对分子尺度分辨率下表面形态的影响。我们澄清，润滑剂膜表面变得粗糙的端基之间的相互作用和较短的聚合物长度，和形态与膜内的端基分布。
Coarse-grained molecular dynamics (MD) simulations were applied to reproduce the surface morphology of lubricant films with functional end groups on solid surfaces. By introducing a molecular-probe scanning method analogous to scanning probe microscopy, we quantitatively studied the effects of end-group functionality and polymer length on the surface morphology at a molecular scale resolution. We clarified that the lubricant film surface became rougher for stronger interactions between end groups and for shorter polymer lengths, and the morphology was correlated with the end-group distribution inside the films.