Conformational Aspects and Intramolecular Phase Separation of Alternating Copolymacromonomers: A Computer Simulation Study

Abstract

AbstractSummary: Using the bond fluctuation model (BFM), simulations have been performed on molecular bottle brushes with two chemically different types of side chains. In the first part of this work, rigidity of the backbone is imposed. The influence of solvent quality and side chain length on the intramolecular phase separation of side chain material, leading to Janus cylinders, has been investigated and compared to theoretical predictions. In the second part of this work, the restriction of rigidity for the backbone is relaxed. In a poor solvent, the side chain material collapses into a globular state. Several globules containing each one type of side chain material are connected together by backbone material. When imposing different solvent conditions for both types of side chains, a bending of the backbone is found as predicted by theory and observed in very recent experiments.Comparison between typical snapshots in θ solvent. The side chain length is 25 beads. Dark and light coloured side chains repel each other.imageComparison between typical snapshots in θ solvent. The side chain length is 25 beads. Dark and light coloured side chains repel each other.