Molecular Dynamics Study of the Anticorrosive Lubricating Effects and Interfacial Behavior of Dicarboxylic Acid Alcohol Amine

Abstract

In this study, water-soluble additives with excellent performance were designed, and their anticorrosive, tribological characteristics, and antibacterial properties were evaluated. Combined with molecular dynamics (MD), the interfacial behavior of additives on metal surfaces was investigated at the atomic scale. The results showed that the additive molecules could reduce the wear rate of ethylene glycol aqueous (EGaq) by 94.7%, exhibiting excellent anticorrosive efficiency while also possessing certain antibacterial properties. MD results indicated that the additive could firmly adhere to the metal surface due to its higher electron transfer rate, and the interfacial interaction energy increased with the extension of the carbon chain. The coexistence of longer alkyl chains and frictionally active elements ensured the overall stability of the adsorption film.