Computational study of the structure and behavior of aqueous mixed system sodium unsaturated carboxylate-dodecyltrimethylammonium bromide

The mixed surfactant system sodium 10-undecenoate (SUD)-dodecyltrimethylammonium bromide (DTAB) was studied by computational simulation to determine the composition and structure of the mixed microstructures. Results were contrasted with experimental data obtained from literature and our own laboratory. The modelization predicts spherical or cylindrical micelles with a preferential composition of SUD-DTAB of about 1:2, while the system predicts a lamellar structure with a proportion of 1:1 when SUD is replaced by the saturated soap sodium undecanoate. The model also predicts the deep inclusion of bromide ions in the micelle Stern layer. All predictions were in agreement with previous experimental results.