Monte carlo simulations of metallo-supramolecular micelles

Using Monte Carlo simulations we show that the equilibrium properties of metallo-supramolecular micelles are determined by the competition of 2:1 and 1:1 metal-ligand complexation in the bulk and on the surface as well as steric interactions between the neighboring corona blocks attached to the surface. We predict that by increasing the association energy for the second metal-ligand bond, or decreasing the corona block length one can achieve a larger core surface coverage for metallo-supramolecular micelles. Compared to covalently bonded block copolymer micelles, we show that metallo-supramolecular micelles have smaller monomer and end group density, especially in the vicinity of the core, which may lead to experimentally observed aggregation.