Computational study of some amino acid derivatives as potential corrosion inhibitors for different metal surfaces and in different media

Quantum chemical calculations and molecular dynamics studies have been performed on five amino acid derivatives, namely aminoheptadecanoic acid, aminohexadecanoic acid, aminopentadecanoic acid, aminotetradecanoic acid and aminotridecanoic acid to investigate their possible role as corrosion inhibitors for metal surfaces in different media. Quantum chemical calculations were performed to elucidate and compare the molecular reactivity parameters of these compounds while molecular dynamics studies were meant to investigate their binding properties on different metal surfaces. The results of the study indicate that amino acid derivatives have high tendency to interact with the metal surface by donating electrons through their amino groups and accepting electrons through their carboxylic acid group. Molecular dynamics studies have shown that the adsorption of the inhibitor molecule depends on the nature of the metal surface and the media.