Coarse-graining diblock copolymer solutions: a macromolecular version of the Widom–Rowlinson model

Abstract

We propose a systematic coarse-grained representation of block copolymers, whereby each block is reduced to a single ‘soft blob’ and effective intra- as well as intermolecular interactions act between centres of mass of the blocks. The coarse-graining approach is applied to simple athermal lattice models of symmetric AB diblock copolymers, in particular to a Widom–Rowlinson-like model where blocks of the same species behave as ideal polymers (i.e. freely interpenetrate), while blocks of opposite species are mutually avoiding walks. This incompatibility drives microphase separation for copolymer solutions in the semi-dilute regime. An appropriate, consistent inversion procedure is used to extract effective inter- and intramolecular potentials from Monte Carlo results for the pair distribution functions of the block centres of mass in the infinite dilution limit.

Acknowledgements

C. Addison wishes to thank the EPSRC for a studentship, and A. Louis is grateful to the Royal Society for a university research fellowship. The authors found constant inspiration in the ideas and papers of Ben Widom.