Integrated Free Energy Model (IFEM) for microemulsions

The Integrated Free Energy Model (IFEM) is a platform used to predict the solubilization of nonpolar oils in nonionic alkyl-polyethylene oxide (CXEOY) micelles starting from a free energy balance of costs and gains when surfactants from empty micelles and oil from a continuous oil phase assemble to form an oil-swollen micelle. IFEM considers lipophilic interactions between surfactant tails and oil solubilized in the core of micelles, and the interaction between surfactant tails and the oil solubilized in the surfactant tail domain, as well as oil-oil and surfactant-surfactant tail interactions. Expressions to calculate these lipophilic interactions from van der Waals (VDW) interaction potential were introduced in a previous publication. In this article, two new surfactant-water interactions are considered, surfactant head group dehydration during solubilization, and surfactant tail group dehydration. These six interaction terms, in addition to two entropy of mixing contributions (in the lipophilic and in the hydrophilic domains) make up the eight terms of the IFEM platform. Of these terms, only the headgroup dehydration requires a calibrated parameter. After calibrating this parameter, the model is capable of predicting experimental solubilization data, and the experimental trends reflected by a semi-empirical model, the Hydrophilic-Lipophilic-Difference + Net-Average-Curvature (HLD-NAC). Although there are numerous approaches to predict the surfactant-oil-water (SOW) phase behavior, the IFEM platform is the only one, to the knowledge of the authors that produces an explicit connection between molecular interactions and experimental data for real SOW systems. The IFEM platform can be programmed in a personal computer using relatively inexpensive software and its explicit nature opens the possibility to introduce additional interaction terms for more complex SOW systems. (C) 2015 Elsevier Inc. All rights reserved.