Computer simulation of aqueous block copolymer assemblies: Length scales and methods

Abstract

AbstractAtomistic, coarse‐grain, and mesoscopic computer simulation methods applied recently to the study of block copolymer assemblies in solution are reviewed. At the atomic level, particle‐based simulations have provided insight into specific interactions such as hydrogen bonding between polymer and water. Coarse‐grain models have given a generalized view of the conformations of polymer chains in solvents of different qualities by grouping clusters of atoms into effective interaction sites. Mesoscopic self‐consistent field theory allows for the study of the phase diagram of block copolymers in water using a mean‐field continuum description. Advances in and results with these methodologies are presented along with present challenges. © 2006 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 44: 1907–1918, 2006