Effect of Bond Rigidity and Molecular Structure on the Self-Assembly of Amphiphilic Molecules Using Second-Order Classical Density Functional Theory

Second-order classical density functional theory is applied to assess the effect of surfactant properties on the interfacial structure and interfacial tension of a planar oil/water interface. Specifically the affect of the relative locations of the hydrophobic and hydrophilic portions, rigidity vs flexibility, and bond angle of the surfactant are investigated. It is found that bond angle and branching significantly affect the tendency of a surfactant to adsorb on the interface and the degree to which the interfacial tension is lowered.