(50e) Adsorption and Disintegration of Surfactant Micelles at Metal-Water Interfaces: A Computational Investigation

Adsorption of surfactants at metal-water interfaces is useful for many technological applications, including corrosion inhibition and heterogeneous catalysis. Using atomistic simulations, we have studied how the adsorption behavior of surfactant molecules changes upon their micellization. We find that while un-aggregated surfactant molecules strongly adsorb onto metal surfaces, surfactant micelles experience a long-range repulsion from the surfaces. Upon overcoming the free energy barrier to adsorption, the adsorption free energy is related to the integrity of the micelles. The adsorption is weak when the micelles do not break, but the adsorption is strong when the micelles disintegrate in the adsorbed state.