Metal

Quantum mechanics

Erosion corrosion of copper water tubes

Adsorption

Metallurgy

Materials science

Density functional theory

Interatomic potential

ReaxFF

Molecule

Computer science

Inorganic chemistry

Stereochemistry

Physical chemistry

Physics

Organic chemistry

Imidazole

Molecular dynamics

Computational chemistry

Artificial intelligence

Corrosion inhibitor

Corrosion

Chemistry

Force field (fiction)

Copper

Corrosion Science

We have investigated the corrosion inhibition mechanisms of imidazole, adenine, purine and 6-benzylaminopurine for copper using density functional theory (DFT) and reactive force fields (ReaxFF). The computed quantum chemical descriptors and interaction energy magnitudes correlate well with the experimental corrosion inhibition efficiencies: BAP > Adenine > Purine > Imidazole. The optimized geometries indicate formation of strong chemical bonds between surface Cu-atoms and N-atoms of the adsorbed molecules. This work shows the tremendous potential of ReaxFF calculations in successfully modeling adsorption of inhibitor molecules on metal surfaces at much lower computational costs compared to DFT.

Imidazole derivatives as corrosion inhibitors for copper: A DFT and reactive force field study