Simulation of the Inclusion Complex Formation between Cyclodextrin and Polymer Chain

Abstract

The inclusion complex formation process between cyclodextrin (CD) and a polymer chain was investigated using a molecular dynamics method. In particular, the mechanism of formation of a pseudorotaxane and a pseudopolyrotaxane, and the ordered structure formation between pseudopolyrotaxanes were studied. In these simulations, the ring and chain were used as a coarse-grained model of CD and a polymer chain. The simulation results of pseudorotaxane formation showed that an inclusion complex is formed due to the non-bonded interaction between ring and chain. In formation of the pseudopolyrotaxane, the structure of chain transforms from the random coil to the elongated state, as the number of rings included in the inclusion complex is increased. The simulation results indicated that a few rings and a chain repeated the process of inclusion and dissociation after formation of a pseudopolyrotaxane with several rings. Furthermore, the formation of the orientational ordered structure between pseudopolyrotaxanes was also observed in these simulations.