Computer simulation studies of surfactant monolayer mixtures at the water/oil interface: charge distribution effects

Charge distribution effects on polar head groups for a mixture of amphiphilic molecules at the water/oil interface were studied. For this purpose a model which allowed us to investigate the charge effects exclusively was created. As a molecular model we used the structure of sodium dodecyl sulfate. Then we prepared molecules with the same molecular structure but with different charge distributions in order to have one cationic and one nonionic molecule. So, in this way, we were able to focus only in the charge effects. The monolayer mixtures were composed of anionic/nonionic and cationic/nonionic surfactants. Simulations of these systems show that the location of the different surfactants at the interface is determined by the interaction and the charge distribution of the molecules. Due to the difference in the charge distribution of the surfactant monolayers, the water molecules present distinct orientations in the mixture. Finally, it was found that the electrostatic potential difference across the interface depended on the interactions (charge distribution) of the anionic, cationic, and nonionic molecules in the mixture.