Abstract
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.
Highlights
The basic procedures of molecular dynamics (MD) simulation applied to the works in this review are as follows: bulk silica structures are generated with melt and quench method, and the surface is created by considering hydroxylation density and surface roughness
Created anchor thethe polymer on glass surface to form interface end group of PFPE-derived molecules, alkoxysilanes are frequently adopted because the based on bonded interaction, and interfacial properties are different from the case of nonhydroxyl groups on the glass surface interact with the alkoxy groups of the silanes through bonded interactions
It was revealed that the dominant interaction for adhesion is hydrogen bonding due to hydroxyl groups from both the polymer molecules and the glass surface
Summary
Publisher’s Note: MDPI stays neutral with regard to jurisdictional claims in published maps and institutional affiliations. MD simulation clarifies nanoscale characteristics of the interface, such as the adhesion strength, thickness, and surface density of the polymer film [30] For both cases of bonded and non-bonded interaction, atomistic modeling can artificially control the extrinsic conditions, such as the surface morphology of the glass substrate and relative humidity, to study their unique effects on the adhesion [29,30,31,32,33]. In the case of bonded interactions, the mechanism of covalent bonding formation between the polymer and the glass surface is summarized, and film properties of the polymer coating are estimated by analyzing adhesion strength at the interface.
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