Abstract
Adsorption energies of additive molecules in paint materials on the iron oxide substrate are investigated by molecular dynamics (MD) simulations to find the key feature of adhesion, which is one of the indispensable elements for the corrosion resistance of coated materials. Both edge-on and face-on adsorptions are observed for most additive molecules such as phenylsuccinic acid and benzoic acid. On the other hand, only the edge-on adsorption is observed for the specific molecule having a benzothiazole ring due to the effect of steric conformation. The largest adsorption energy per functional group is observed for two nitrogen atoms in the thiazole ring and amino group, which influences the relationship between face-on and edge-on adsorption energies. Moreover, a correlation analysis using RDKit descriptors is performed to discuss the dominant factor for the adsorption energy of additive molecules. The descriptor for the magnitude of partial charge relative to the molecular surface area and the one for the topological polar surface area have the largest correlation with the adsorption energy of the target molecules. It is significant in this study to extract key factors that contribute to molecular adhesion through MD simulations in combination with correlation analysis using RDKit descriptors. This study is a good example of the computer-assisted design of new paint materials.