Coarse-grained simulations of modified Jeffamine ED900 micelles

Abstract

A coarse-grained model is presented for the gemini block copolymer surfactant CHCONH-PO-EO-PO-NHCOCH, otherwise known by its trade name Jeffamine ED900Myr, used in the preparation of ordered mesoporous materials. From Single-Chain Mean-Field simulations, we find that the surfactant is able to form spherical micelles whose structure is qualitatively similar to experimental data. The critical micelle concentration, however, is orders of magnitude lower than the one reported experimentally. This discrepancy between calculated and experimental critical micelle concentrations has previously been observed for other strongly hydrophobic surfactant systems and suggests the presence of non-equilibrium effects in the experimental system. By taking the kinetic effects into account in the formation of the micelles, an apparent critical micelle concentration is found which is quantitatively similar to the experimental value.

Keywords:

• Mean-field theory
• copolymer surfactants
• micelles
• self-assembly
• coarse-grained model

Acknowledgements

F.A.G.D. acknowledges financial support from the URV through his Ph.D. scholarship.

Notes

No potential conflict of interest was reported by the authors.

Additional information

Funding

The authors acknowledge financial assistance from the Ministerio de Economía y Competitividad of the Spanish Government [grant number CTQ2014-52687-C3-1-P].