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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 40: Polymer and Molecular Dynamics, Friction and Rheology
CPP 40.3: Vortrag
Dienstag, 17. März 2020, 11:30–11:45, ZEU 255
dynamics of ring on polymer in polyrotaxane investigated by quasi-elastic neutron scattering and MD simulation — •koichi mayumi1, yusuke yasuda1, takeshi yamada2, kazushi fujimoto3, susumu okazaki3, hideaki yokoyama1, and kohzo ito1 — 1The University of Tokyo, Chiba, Japan — 2CROSS, Ibaraki, Japan — 3Nagoya University, Aichi, Japan
We study molecular dynamics of polyrotaxane (PR), composed of alpha-cyclodextrins (CDs) and a poly(ethylene glycol) (PEG) axis chain, in solution by means of quasi-elastic neutron scattering (QENS) measurements and full-atomistic molecular dynamics (MD) simulations [1]. From the QENS experiments on PR with hydrogenated PEG (hPR) and that with deuterated PEG (dPR), we separately estimated the translational diffusion coefficients of CD and PEG monomers in PR solutions. For further analysis, we performed full-atomistic MD simulations on PR solutions. By analyzing the simulation results, we succeeded for the first time in observing and quantifying the sliding motion of CD along PEG chain. The sliding diffusion coefficient is formulated by a combination of Brownian diffusion term and Arrhenius-like jump diffusion term with an energy barrier along the axial chain.
[1] Y. Yasuda, Y. Hidaka, Y., K. Mayumi, T. Yamada, K. Fujimoto, S. Okazaki, H. Yokoyama, K. Ito, J. Am. Chem. Soc., 141, 9655 (2019).