Synthesize Multiblock Copolymers via Complex Formations between β-Cyclodextrin and Adamantane Groups Terminated at Diblock Copolymer Ends: A Brownian Dynamics Simulation Study

Abstract

Coarse-grained models for β-cyclodextrin (β-CD) and adamantane (ADA) are proposed by fitting to their experimental host-guest complex equilibrium constant in solution. By using Brownian dynamics simulations, we suggest a simple supramolecular route for synthesizing multiblock copolymers (MBCs) via forming complexes between β-CD and ADA groups terminated at the chain ends of diblock copolymers (DBCs). The chain length distribution of the resulted MBC is found to follow the statistics of Flory formula for typical linear condensation polymerization process. Therefore, the proposed supramolecular route can be viewed as a novel linear condensation polymerization process with DBCs as reactive monomers. Due to the complex formations between head and tail (β-CD and ADA), ring-shaped MBCs are also observed in our simulations, which will reduce the yield of the MBC. Because we are using a generic model for DBC, the proposed route of building MBCs are applicable for all synthetic DBCs with two ends terminated by either β-CD or ADA groups.