AI Article Synopsis
- The study examines how three adhesive components interact with the Al2O3 surface, focusing on their energy pathways and reaction energies using advanced computational techniques.
- Results indicate that the adhesion promoter AMEO is more likely to adsorb onto the surface compared to the resin DGEBA, while the curing agent DETA is not favored for adsorption.
- The methods used provide deeper insights into the mechanical and electronic effects of adsorption than traditional approaches, contributing to future research on organic/inorganic interfaces.
Article Abstract
We calculate the minimum energy paths and reaction energies of the adsorption of the epoxide adhesive components diglycidylesterbisphenol A (DGEBA), diethyltriamine (DETA), and the adhesion promoter 3-aminopropylmethoxysilane (AMEO) at two different sites on a model of the native Al2O3 surface, using the nudged elastic band algorithm in conjunction with self-consistent charge-density functional based tight binding. Our results show that the chosen combination of methods is well suited to obtain an overview of the reaction mechanisms and kinetics of the adsorption of organic molecules on inorganic surfaces. The obtained MEP-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 insight into the ranges of the mechanical and electronic influences of the adsorption process on the interface, which neither full ab initio methods nor force field approaches can provide. These results will help to develop a quantum mechanics-molecular mechanics multiscale embedding scheme for more detailed studies of organic/inorganic hybrid interface reactions.
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| http://dx.doi.org/10.1021/jp063814w | DOI Listing |
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