The importance of angular bending of Gemini surfactants on their encapsulation efficiency

•Branched, X-shaped Gemini surfactants are modeled using mesoscale numerical simulations.•Two surfactant structures are studied, different only in the angle formed by the polar and nonpolar parts with their spacer.•Micelle formation and oil-bead encapsulating capability for each surfactant structure is studied.•Better encapsulating capacity is found when the surfactant structure is more “stretched”.•The findings of this work are useful for applications in drug delivery, enhanced oil recovery and for the improved viscosification of liquids. The self–assembly of nonionic X-shaped Gemini surfactants is studied here, with the purpose of determining their encapsulation efficiency. Using the coarse-grained simulation method called dissipative particle dynamics, we perform a set of simulations of ternary water/oil/surfactant systems, fixing the oil/surfactant ratio at 1:1. Two surfactant structures are modeled and their efficiency to encapsulate monomeric oil is measured as a function of surfactant concentration. It is found that the encapsulation efficiency is better when the X-shaped surfactant has a more “stretched” structure. Additionally, it is shown that the number of oil/surfactant aggregates formed by surfactants with a relatively “open” structure is less stable as a function of the surfactant concentration. This is in contrast to the surfactants with the stretched structure, which makes the aggregates formed a better alternative as oil trappers. These results should be useful when synthesizing X-shaped Gemini surfactants for their use as thickening agents or drug carriers.