Water effect in the reverse micellar formation of docusate sodium. A coarse-grained molecular dynamics approach

Areeb Siddiqi, Carmelo Herdes

Research output: Contribution to journalArticlepeer-review

5 Citations (SciVal)


Improving understanding and characterization of complex fluid systems are crucial tasks of integral product and process design. Of particular interest is the development of enhanced surfactants for industrial and household applications. In this work, a coarse-grained molecular model is developed to study docusate sodium-water-cyclohexane microemulsion systems. Most of the model parameters are taken from a corresponding states treatment of the statistical associating fluid theory-γ-Mie equation of state, overcoming time-consuming simulations. A good agreement is found between model predictions and experimental data, including the phase boundary and reverse micellar aggregation numbers. The effect of water over the morphology of single reverse micelles was studied over the water:surfactant molar ratio range 1 – 14, where a predominant spherical shape was obtained with an average shape anisotropy value of 0.003. The gained molecular insights would be further exploited for the design of more efficient, effective and non-toxic surfactants.

Original languageEnglish
Article number113469
JournalFluid Phase Equilibria
Early online date15 Apr 2022
Publication statusPublished - 31 Aug 2022

Bibliographical note

Funding Information:
The authors thank the EPSRC for providing a PhD studentship. This research made use of the Balena and Janus High Performance Computing (HPC) Services at the University of Bath.


  • Molecular simulation
  • Nematic order parameter
  • Phase equilibria
  • SAFT
  • Shape anisotropy

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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