环氧树脂
缩水甘油醚
材料科学
粘附
复合材料
分子
范德瓦尔斯力
密度泛函理论
氧化物
表面能
双酚A
锡
计算化学
有机化学
化学
冶金
作者
Jun Yamashita,Norio Nunomura
出处
期刊:Materials Science Forum
日期:2021-01-05
卷期号:1016: 1670-1675
被引量:1
标识
DOI:10.4028/www.scientific.net/msf.1016.1670
摘要
A density functional theory (DFT) is used to investigate the energetics of an epoxy resin adhere on a tin oxide and a hydroxylated-alumina surface within a supercell approach. Self—consistent geometry optimization is performed for models of adhesion interface, which is comprised of a fragment of epoxy resin and hydroxylated-Al 2 O 3 (001), and SnO2(001) and (110) surface. The epoxy resin studied was simplified fragment based on diglycidyl ether of bisphenol A (DGEBA). It is found that the distance between the resin and the surface where the adhesion force is maximized is substantially the same for all models. Analysis of the energy-distance plot reveals that the fragment of DGEBA molecule adhere most strongly to the SnO 2 (001) surface, suggesting that the adhesion force is induced by van der Waals (vdW) interaction.
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