Langmuir, Vol.17, No.19, 5801-5812, 2001
Molecular-thermodynamic prediction of critical micelle concentrations of commercial surfactants
Commercial surfactants have widespread use in many practical applications, including detergents, cosmetics, pharmaceuticals, enhanced oil recovery, and surfactant-based separation processes. However, despite their practical relevance, the solution behavior of commercial surfactants is not well understood at a fundamental molecular level. With this in mind a new computational approach, based on a recently developed molecular-thermodynamic theory of mixed micellization, was developed to predict the critical micelle concentrations of commercial surfactants containing any number of surfactant components. The new computational approach was then implemented, in the context of two user-friendly computer programs, PREDICT and MIX2, to molecularly predict the critical micelle concentrations of several commercial surfactants of known chemical composition, including their binary mixtures. The commercial surfactants examined include the cationic BTC-8358, the nonionics GENAPOL UD-079, GENAPOL UD-110, GENAPOL 26-L-98, and GENAPOL 26-L-50, and the anionic STEOL CS-330. The accuracy of the predicted critical micelle concentrations was found to be comparable to that attained in the case of single (pure) surfactants and their binary mixtures, thus demonstrating the practical utility of the computer-assisted molecular-thermodynamic modeling as a predictive tool in commercial surfactant characterization.