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.

Density functional study of dendrimer molecules in solvents of varying quality

“…With appropriate adaptation, iSAFT has been successfully applied to investigate block copolymers in confinement, 32 tethered polymers, [46][47][48][49] polymer-colloid mixtures, 50 and micelle formation. 51 One can also turn to the paper by Emborsky et al 37 for a good review.…”

Application of PC-SAFT and DGT for the Prediction of Self-Assembly

“…However, he has not performed these calculations himself. Chapman et al , follow a completely different way to use the SAFT framework for the calculation of micellar properties. They , utilized only iSAFT, which is a density functional approach, and assumed that only spherical micelles form.…”

“…Chapman et al , follow a completely different way to use the SAFT framework for the calculation of micellar properties. They , utilized only iSAFT, which is a density functional approach, and assumed that only spherical micelles form. In this case, the CMC can be determined using the condition that the grand thermodynamic potential of the surfactant solution is the same with or without a formed micelle.…”

Thermodynamics, Microstructures, and Solubilization of Block Copolymer Micelles by Density Functional Theory

“…The previous success of iSAFT has demonstrated its accuracy and thermodynamic consistency in modeling macromolecular systems against molecular simulation. For block copolymers, iSAFT have been applied to model lipid bilayers, block copolymer self-assembly under confinement, tethered block copolymers, dendrimer molecules in different solvents, associating block copolymers, block copolymer and nanoparticle, formation of block copolymer micelles, and hybrid density-gradient DFT …”