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Paper
Soft Matter, 2009, 5, 4499 - 4509, DOI: 10.1039/b911364a
Phase behaviour of quasi-block copolymers: A DFT-based Monte-Carlo study
Kostas Ch. Daoulas, Anna Cavallo, Roy Shenhar and Marcus Müller
We develop a mesoscopic density functional theory (DFT)-based Monte-Carlo approach for studying the phase behaviour of multi-component systems comprised of irreversibly bonded, conventional macromolecules and supramolecular entities. The latter can reversibly associate with each other and the conventional components to
living
, equilibrium polymers. The computational approach can be applied to a broad class of supramolecular systems and we focus here on quasi-block copolymer systems that contain conventional, deadAB-copolymers with a supramolecular B-terminus and supramolecular B-units. The simulations show that, by properly selecting the architecture of the dead copolymers and by varying the supramolecular association constant and the incompatibility between the segment species, A and B, one obtains a variety of different microphase-separated morphologies and macrophase separations. Two representative phase diagrams are reported as a function of the association constant, Eb, and the Flory–Huggins parameter, 
, quantifying the repulsion between A and B segments. The simulation results are qualitatively rationalised by considering the dependence of the stoichiometry on the system's parameters, and fractionation effects between coexisting phases are illustrated.
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