Coarse Grained MD Simulation of Bulk and Interfacial Behavior of Mixture of CTAB/SDS Surfactants

This is simulation study on corrosion inhibition by surfactants via micelle formation and deposition on Iron (Fe) surfaces. Mainly focused on CTAB/SDS mixtures in aqueous solution at varying concentrations. Micelle properties, including size, shape, aggregation number, cluster size, and surfactant diffusion, were calculated and validated with experimental data. The coarse-grained Fe surface was modeled and validated against experimental water contact-angle data. Subsequently, the deposition of CTAB/SDS mixtures on the Fe surface and air-water interface was studied systematically. We found that the relative ratio of CTAB/SDS in the solution directly influences surfactant deposition behavior, which might impact the corrosion inhibition efficiency.