Modelling of the self-assembly of block copolymers in selective solvent

Abstract

This chapter discusses a number of theories and models with different degrees of sophistication and computational demand that are used today to describe the self-assembly of block copolymers in solution. Different approaches are reviewed and numerical examples are given, which demonstrate the applicability of each one. The focus is on the approaches that are useful for long chain molecules in a selective solvent, but illustrations of direct simulations of short-chain molecules are also included. This chapter provides some of the major approaches used to examine various aspects of the self-assembly of block copolymers in solution. The scaling approach provides very simple and useful pictures of the system, which is not the case for the more numerically intensive methods. In all approaches, the short-range interactions are described by χ-parameters or nearest neighbor interactions. The values of these parameters have been estimated from more elaborate theories, extracted from simulation of small systems described on an atomic level, or obtained by fitting to experimental data. Due to the great simplification of the models, these parameters should be viewed as effective parameters with some physical relevance.