Predicting critical micelle concentrations with molecular dynamics simulations and COSMOmic
Surfactants are amphiphilic molecules which are capable of forming micelles. Therefore, they are used in many applications. The critical micelle concentration (CMC), the surfactant concentration at which micelles start to form, is an important property of these systems. Here, the applicability of COSMOmic (an extension of COSMO-RS) to predict CMCs is reported for the first time. Molecular dynamics simulations were used as second method to calculate transfer free energies needed for the calculation of CMCs. In particular, CMCs for poly(oxyethylene) monoalkyl ether surfactants are determined.
Critical micelle concentration
Molecular dynamics simulations
More Funding Information
Support of the German Academic Exchange Service (DAAD). Computational resources have been provided by The North‐German Supercomputing Alliance (HLRN).