Computer simulation studies of surfactant systems

Prediction of critical micelle concentration of some anionic surfactants using multiple regression techniques: A quantitative structure‐activity relationship study

“…However, in designing a new surfactant, one needs to analyze different topological, geometric, and electronic parameters that affect surfactant properties, and these programs are not very useful in this respect. It is noteworthy that the most serious theoretical studies of surfactant systems are those that have used Monte Carlo and molecular dynamics as a tool for simulation (17). Owing to the lack of comprehensive theoretical work in this area, the development of a model for estimating the CMC of surfactants is necessary.…”