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Molecular Modeling of the Self-Assembly of Amphiphilic Molecules Using Interfacial Statistical Associating Fluid Theory (iSAFT) Density Functional Theory

Chris Emborsky, Kenneth R Cox, Shekhar Jain, Adam Bymaster, Zhengzheng Feng, and Walter G Chapman. Chemical and Biomolecular Engineering Department, MS-362, Rice University, 6100 Main St., Houston, TX 77005

Amphiphilic molecules like surfactants and copolymers consist of two chemically distinct components, hydrophilic and hydrophobic. Due to the difference in the affinities of the two components with different solvents, these molecules self-assemble themselves into a number of microstructures in the presence of water and organic solvents. This self-assembly of amphiphilic molecules are utilized in a number of industrial applications ranging from energy (enhanced oil recovery) to medicine (drug delivery, controlled release).

We have developed a density functional theory known as interfacial statistical associating fluid theory (iSAFT) for complex inhomogeneous fluids. In the current work, we have applied iSAFT to study the self-assembly of amphiphilic molecules in solution. The effects of composition of amphiphilic molecules, solvent selectivity, and solvent amount on the self-assembly are investigated.