Adsorption of Surfactants on Metallic Surfaces Studied Using Molecular Simulations

Surfactant molecules, such as hydrocarbons with imidazoline derivative polar group, are popular in the oil and gas industry as corrosion inhibitors. Corrosion inhibitors retard corrosion by physisorbing on metallic surfaces. Experimental observations suggest that, upon adsorption to metallic surfaces, these molecules form a self-assembled monolayer (SAM). While several such molecules are extensively used in the industry, there is a need to optimize the performance because: (a) adsorbed inhibitor films do not completely eliminate corrosion; and (b) their efficacy depends on operating conditions, such as solution pH, temperature, oil composition, etc. The search for new corrosion inhibitors is largely serendipitous as the mechanism of their action is poorly understood. In this talk, molecular simulation results of adsorption characteristics and formation of SAM of these molecules as function of their concentration and chemistry will be discussed. These results will be useful for experimentalists seeking to design novel molecules as efficient corrosion inhibitors for specific applications.