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

Authors

  • 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.

DOI:

https://doi.org/10.22317/jcms.v1i1.57

Keywords:

microemulsion, polysorbate 80, molecular dynamics, structural changes

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.

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Published

2015-03-26

How to Cite

Amani, A., & Amani, M. (2015). From micelle to microemulsion: an investigation of structural changes using molecular dynamics. Journal of Contemporary Medical Sciences, 1(1), 1–6. https://doi.org/10.22317/jcms.v1i1.57

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Articles