Experiments, molecular dynamics simulations, and quantum chemistry calculations on the effect of gemini surfactants' headgroup on the oil–water interfacial tension

Abstract

The polar order of Gemini surfactants obtained using the molecular polarity index (MPI) is C-1-2 > B-1-2 > A-1-2. C-1-2 has the most potent interaction with water molecules, which explains why C-1-2 performs best in the interfacial tension experiment.