Self-Assembly of Amphiphilic Molecules Using the i-SAFT Density Functional Theory

The effects of an amphiphile (surfactant) on the thermodynamic properties of systems containing chemically dissimilar species (e.g., oil and water) are largely governed by the chemical structure of the amphiphile and physical conditions of the system such as the pressure, temperature, and bulk solubility of the amphiphile. These conditions affect the equilibrium microstructure which in turn defines the interfacial tension. Following justification of the interfacial statistical associating fluid theory (i-SAFT) density functional theory (DFT) approach against molecular simulation data for a model oil-water-surfactant system, a more extensive systematic study is carried out to analyze the role the amphiphile structure and concentration play in determining the equilibrium microstructure and interfacial tension.