title: Modeling micelle formation and interfacial properties with iSAFT classical density functional theory.
abstract: Surfactants reduce the interfacial tension between phases, making them an important additive in a number of industrial and commercial applications from enhanced oil recovery to personal care products (e.g., shampoo and detergents). To help obtain a better understanding of the dependence of surfactantproperties on molecular structure, a classical density functional theory, also known as interfacial statistical associating fluid theory, has been applied to study the effects of surfactant architecture on micelle formation and interfacial properties for model nonionic surfactant/water/oil systems. In this approach, hydrogen bonding is explicitly included. To minimize the free energy, the system minimizes interactions between hydrophobic components and hydrophilic components with water molecules hydrating the surfactant head group. The theory predicts micellar structure, effects of surfactant architecture on critical micelle concentration, aggregation number, and interfacial tension isotherm of surfactant/water systems in qualitative agreement with experimental data. Furthermore, this model is applied to study swollen micelles and reverse swollen micelles that are necessary to understand the formation of a middle-phase microemulsion.
authors.affiliation: Department of Chemical and Biomolecular Engineering, Rice University, 6100 Main St., Houston, Texas 77005, USA.
authors.forename: Le
authors.initials: L
authors.lastname: Wang
authors.affiliation: Department of Chemical and Biomolecular Engineering, Rice University, 6100 Main St., Houston, Texas 77005, USA.
authors.forename: Amin
authors.initials: A
authors.lastname: Haghmoradi
authors.affiliation: Department of Chemical and Biomolecular Engineering, Rice University, 6100 Main St., Houston, Texas 77005, USA.
authors.forename: Jinlu
authors.initials: J
authors.lastname: Liu
authors.affiliation: Department of Chemical and Biomolecular Engineering, Rice University, 6100 Main St., Houston, Texas 77005, USA.
authors.forename: Shun
authors.initials: S
authors.lastname: Xi
authors.affiliation: Department of Chemical and Biomolecular Engineering, Rice University, 6100 Main St., Houston, Texas 77005, USA.
authors.forename: George J
authors.identifier: 0000000234059428
authors.initials: GJ
authors.lastname: Hirasaki
authors.affiliation: Department of Chemical and Biomolecular Engineering, Rice University, 6100 Main St., Houston, Texas 77005, USA.
authors.forename: Clarence A
authors.initials: CA
authors.lastname: Miller
authors.affiliation: Department of Chemical and Biomolecular Engineering, Rice University, 6100 Main St., Houston, Texas 77005, USA.
authors.forename: Walter G
authors.identifier: 0000000287899041
authors.initials: WG
authors.lastname: Chapman