From micelle to microemulsion: an investigation of structural changes using molecular dynamics

  • Amir Amani Department of Medical Nanotechnology, School of Advanced Technologies in Medicine, Medical Bio-materials Research Center, Tehran University of Medical Sciences, Tehran, Iran.
  • Milad Amani Department of Computer Science, School of Mathematics, Statistics, and Computer Sciences, University of Tehran, Tehran, Iran.


Objective Although a huge number of experimental works may be observed in the literature for microemulsions, modelling reports onthese nano-systems are rare. Additionally, no comprehensive work so far has detailed the changes occurring to a micellar droplet when oilmolecules are introduced (i.e. obtaining microemulsions from micelles). This work aimed to simulate a micelle and a microemulsion systemcontaining 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-surfactantmolecules 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.
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How to Cite
AMANI, Amir; AMANI, Milad. From micelle to microemulsion: an investigation of structural changes using molecular dynamics. Journal of Contemporary Medical Sciences, [S.l.], v. 1, n. 1, p. 1-6, mar. 2015. ISSN 2413-0516. Available at: <>. Date accessed: 21 oct. 2021. doi:


microemulsion, polysorbate 80, molecular dynamics, structural changes