Molecular Understanding of the Adhesive Interactions between Silica Surface and Epoxy Resin: Effects of Interfacial Water
Molecular Understanding of the Adhesive Interactions between Silica Surface and Epoxy Resin: Effects of Interfacial Water
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DOI：
10.1002/jcc.25559
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发表时间：
2019-01-05
影响因子：
3
通讯作者：
Yoshizawa, Kazunari
中科院分区：
文献类型：
--
作者：
Higuchi, Chisa;Tanaka, Hiromasa;Yoshizawa, Kazunari
采用周期密度泛函理论（DFT）研究了常压条件下二氧化硅表面与环氧树脂之间的分子粘附机理。在吸附水分子存在的情况下，通过将环氧树脂片段与α -方石石羟基化（0 0 1）表面相结合，建立了粘附界面的平板模型。吸附水对粘附相互作用的影响是基于几何优化结构、粘附能和力来评估的。计算结果表明，吸附的水分子显著降低了二氧化硅表面-环氧树脂界面的粘附能和粘附力。在环氧树脂从亲水性二氧化硅表面分离的过程中，粘附性能的降低可能与被限制在粘合剂和粘附物之间的紧密空间中的水分子的结构变形以及界面区域中氢键网络的结构柔韧性有关。(C) 2018 Wiley期刊公司
The molecular mechanism of the adhesion between silica surface and epoxy resin under atmospheric conditions is investigated by periodic density-functional-theory (DFT) calculations. Slab models of the adhesion interface were built by integrating a fragment of epoxy resin and hydroxylated (0 0 1) surface of alpha-cristobalite in the presence of adsorbed water molecules. Effects of adsorbed water on the adhesion interaction are evaluated on the basis of geometry-optimized structures, adhesion energies, and forces. Calculated results demonstrate that adsorbed water molecules significantly reduce both the adhesion energies and forces of the silica surface-epoxy resin interface. The reduction of adhesion properties can be associated with structural deformation of water molecules confined in the tight space between the adhesive and adherend as well as structural flexibility of the hydrogen-bonding network in the interfacial region during detachment of the epoxy resin from the hydrophilic silica surface. (C) 2018 Wiley Periodicals, Inc.