Molecular Dynamics of Polyrotaxane in Solution Investigated by Quasi-Elastic Neutron Scattering and Molecular Dynamics Simulation: Sliding Motion of Rings on Polymer

• DOI: 10.1021/jacs.9b03792
• Publication Date: 2019-05-15T15:58:52Z
• Authors: Yusuke Yasuda; Yuta Hidaka; Koichi Mayumi; Takeshi Yamada; Kazushi Fujimoto; Susumu Okazaki; Hideaki Yokoyama; Kohzo Ito
• Keywords: Dynamics

In this study, we investigated the molecular dynamics of polyrotaxane (PR), composed α-cyclodextrins (CDs) and a poly(ethylene glycol) (PEG) axial chain, in solution by means quasi-elastic neutron scattering (QENS) measurements full-atomistic (MD) simulations. From QENS experiments, estimated diffusion coefficients CD PEG monomers PR, which are quantitative agreement with those obtained MD By analyzing simulation results, succeeded, for first time, observing quantifying sliding motion along chain. The coefficient is almost 6 times lower than that translational PR at room temperature. retardation caused energy barrier on produced interactions between PEG. We propose simple equation to describe combining Einstein-Stokes model one-dimensional jump model. This work provides general strategy designs control PR.