Computational Studies on Polymer Adhesion at the Surface of -Al2O3. I. The Adsorption of Adhesive Component Mo

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• 作者：Jan M. Knaup ; Christof K&ouml ; hler ; Thomas Frauenheim ; Alexander T. Blumenau ; Marc Amkreutz ; Peter Schiffels ; Bernhard Schneider ; Otto-Diedrich Hennemann
• 刊名：Journal of Physical Chemistry B
• 出版年：2006
• 出版时间：October 19, 2006
• 年：2006
• 卷：110
• 期：41
• 页码：20460 - 20468
• 全文大小：711K
• 年卷期：v.110,no.41(October 19, 2006)
• ISSN：1520-5207

文摘

We calculate the minimum energy paths and reaction energies of the adsorption of the epoxide adhesivecomponents diglycidylesterbisphenol A (DGEBA), diethyltriamine (DETA), and the adhesion promoter3-aminopropylmethoxysilane (AMEO) at two different sites on a model of the native Al₂O₃ surface, usingthe nudged elastic band algorithm in conjunction with self-consistent charge-density functional based tightbinding. Our results show that the chosen combination of methods is well suited to obtain an overview of thereaction mechanisms and kinetics of the adsorption of organic molecules on inorganic surfaces. The obtainedMEP-s show that there is preference for the adsorption of the adhesion promoter, AMEO, over the resin,DGEBA, while the adsorption of the curing agent, DETA, is unfavorable. Our approach also gives an insightinto the ranges of the mechanical and electronic influences of the adsorption process on the interface, whichneither full ab initio methods nor force field approaches can provide. These results will help to develop aquantum mechanics-molecular mechanics multiscale embedding scheme for more detailed studies of organic/inorganic hybrid interface reactions.