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首页> 外文期刊>Applied Surface Science >MD simulation analysis of resin filling into nano-sized pore formed on metal surface
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MD simulation analysis of resin filling into nano-sized pore formed on metal surface

机译：树脂填充到金属表面形成的纳米孔中的MD模拟分析

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All-atom MD simulation was conducted for the filling of epoxy resin into a nano-sized pore formed on aluminum surface. The resin species examined were polyphenol mixed with polyglycidylether of o-cresol formaldehyde novolac and their oligomers formed through ring-opening reactions. The degree of oligomerization was varied from 0.5 to 2.5 nm in terms of the radius of gyration, and the radius of the cylindrical pore was fixed at 2.5 nm. It was observed that a small resin penetrates into the pore along the wall, while larger resins move rather uniformly in the pore. The maximum density in the pore achieved with pushing was then seen to be larger when the resin is smaller. It was found that when the radius of gyration of resin is larger than half the pore radius, the resin density in the pore does not reach half the bulk density of the resin. This implies that the resin-resin interaction inhibits the filling of the nano-sized pore. (C) 2017 Elsevier B.V. All rights reserved.
机译：为了将环氧树脂填充到铝表面上形成的纳米孔中，进行了全原子MD模拟。检查的树脂种类是将多酚与邻甲酚甲醛酚醛清漆的聚缩水甘油醚混合，并通过开环反应形成它们的低聚物。根据回转半径，低聚度在0.5至2.5nm之间变化，并且圆柱孔的半径固定为2.5nm。观察到，小的树脂沿壁渗透到孔中，而较大的树脂在孔中相当均匀地移动。当树脂较小时，则可以看到通过推动获得的孔中的最大密度较大。发现当树脂的回转半径大于孔半径的一半时，孔中的树脂密度没有达到树脂的堆积密度的一半。这意味着树脂与树脂的相互作用会抑制纳米孔的填充。 （C）2017 Elsevier B.V.保留所有权利。

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