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Monte Carlo Simulations of Metallo‐Supramolecular Micelles
Author(s) -
Wang Shihu,
Dormidontova Elena E.
Publication year - 2010
Publication title -
macromolecular rapid communications
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.348
H-Index - 154
eISSN - 1521-3927
pISSN - 1022-1336
DOI - 10.1002/marc.200900900
Subject(s) - monte carlo method , micelle , supramolecular chemistry , statistical physics , materials science , chemistry , chemical physics , nanotechnology , computational chemistry , physics , crystallography , aqueous solution , mathematics , crystal structure , statistics
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.