Multiscale Coarse Graining of Diblock Copolymer Self-Assembly: From Monomers to Ordered Micelles

Carlo Pierleoni, Chris Addison, Jean-Pierre Hansen, Vincent Krakoviack
2006 Physical Review Letters  
Starting from a microscopic lattice model, we investigate clustering, micellization and micelle ordering in semi-dilute solutions of AB diblock copolymers in a selective solvent. To bridge the gap in length scales, from monomers to ordered micellar structures, we implement a two-step coarse graining strategy, whereby the AB copolymers are mapped onto "ultrasoft" dumbells with monomer-averaged effective interactions between the centres of mass of the blocks. Monte Carlo simulations of this
more » ... -grained model yield clear-cut evidence for self-assembly into micelles with a mean aggregation number n of roughly 100 beyond a critical concentration. At a slightly higher concentration the micelles spontaneously undergo a disorder-order transition to a cubic phase. We determine the effective potential between these micelles from first principles.
doi:10.1103/physrevlett.96.128302 pmid:16605964 fatcat:miv3osiwjrarpd7d6cqjznam5y