Molecular Dynamics Simulation of Adhesion of Additive Molecules in Paint Materials toward Enhancement of Anticorrosion Performance.

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

SUBMITTER: Suzuki H 

PROVIDER: S-EPMC10831822 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature