Review on Interfacial Bonding Mechanism of Functional Polymer Coating on Glass in Atomistic Modeling Perspective

Atomistic modeling methods are successfully applied to understand interfacial interaction in nanoscale size and analyze adhesion mechanism in the organic–inorganic interface. In this paper, we review recent representative atomistic simulation works, focusing on the interfacial bonding, adhesion strength, and failure behavior between polymer film and silicate glass. The simulation works are described under two categories, namely non-bonded and bonded interaction. In the works for non-bonded interaction, three main interactions, namely van der Waals interaction, polar interaction, and hydrogen bonds, are investigated, and the contributions to interfacial adhesion energy are analyzed. It is revealed that the most dominant interaction for adhesion is hydrogen bonding, but flexibility of the polymer film and modes of adhesion measurement test do affect adhesion and failure behavior. In the case of bonded interactions, the mechanism of covalent silane bond formation through condensation and hydrolysis process is reviewed, and surface reactivity, molecular density, and adhesion properties are calculated with an example of silane functionalized polymer. Besides interfacial interactions, effects of external conditions, such as surface morphology of the glass substrate and relative humidity on the adhesion and failure behavior, are presented, and modeling techniques developed for building interfacial system and calculating adhesion strengths are briefly introduced.