ABSTRACT
Objective: Although a huge number of experimental works may be observed in the literature for microemulsions, modelling reports on these nano-systems are rare. Additionally, no comprehensive work so far has detailed the changes occurring to a micellar droplet when oil molecules are introduced [i.e. obtaining microemulsions from micelles]. This work aimed to simulate a micelle and a microemulsion system containing polysorbate 80 - as surfactant - and study the structural changes in the two systems
Methods: Molecular dynamics simulation employing a coarse-grained model was used
Results: The results showed that the oil molecules located in the hydrophobic core of the micelle make its size larger, while the co-surfactant molecules distribute throughout the system and enter the hydrophilic shell of the micelle
Conclusion: It was shown that insertion of oil molecules makes the droplets more spherical, while co-surfactants tend to enlarge them