Coarse-grained simulations of modified Jeffamine ED900 micelles

Identificador:  imarina:5132306

Handle: https://hdl.handle.net/20.500.11797/imarina5132306

Autors:  Garcia Daza, Fabian A; Mackie, Allan D

Resum:
A coarse-grained model is presented for the gemini block copolymer surfactant C13H27CONH-PO3-EO12.5- PO3-NHCOC13H27, 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 themicelles, an apparent critical micelle concentration is found which is quantitatively similar to the experimental value.