Sliding Dynamics of Ring Chain on a Rod-Coil Block Copolymer in Rotaxane

Si-Yi Yan; Xiang-Hong Wang; Ke Li; Lin-Li He

doi:10.1007/s10118-026-3711-9

Your Location：

Home >

Browse articles >

Sliding Dynamics of Ring Chain on a Rod-Coil Block Copolymer in Rotaxane

RESEARCH ARTICLE | Updated：2026-08-31

- Sliding Dynamics of Ring Chain on a Rod-Coil Block Copolymer in Rotaxane
- Sliding Dynamics of Ring Chain on a Rod-Coil Block Copolymer in Rotaxane
- Chinese Journal of Polymer Science 2026年44卷第9期页码：3203-3211
- Affiliations：
  
  a.Department of Physics, Wenzhou University, Wenzhou 325035, China
  b.Shanghai Technical Institute of Electronics & Information, Shanghai 201411, China
  c.College of Electronics and Information Engineering, Shanghai University of Electric Power, Shanghai 200090, China
- Author bio：
  
  wangxianghong@stiei.edu.cn (X.H.W.)
  ke.li@shiep.edu.cn (K.L.)
  linlihe@wzu.edu.cn (L.L.H.)
- Funds：
  
  This study was financially supported by the National Natural Science Foundation of China (Nos. 22403062, 22273067 and 12374215).;The authors declare no interest conflict.The related data are available from the authors upon reasonable request.
- DOI：10.1007/s10118-026-3711-9
  中图分类号：
- 收稿：2026-02-21，
  
  录用：2026-04-09，
  
  网络首发：2026-07-06，
  
  纸质出版：2026-09-05
- Accepted：
Scan QR Code
Yan, S. Y.; Wang, X. H.; Li, K.; He, L. L. Sliding dynamics of ring chain on a rod-coil block copolymer in rotaxane. Chinese J. Polym. Sci. 2026, 44, 3203–3211

Si-Yi Yan, Xiang-Hong Wang, Ke Li, et al. Sliding Dynamics of Ring Chain on a Rod-Coil Block Copolymer in Rotaxane[J]. Chinese Journal of Polymer Science, 2026, 44(9): 3203-3211.
Yan, S. Y.; Wang, X. H.; Li, K.; He, L. L. Sliding dynamics of ring chain on a rod-coil block copolymer in rotaxane. Chinese J. Polym. Sci. 2026, 44, 3203–3211 DOI： 10.1007/s10118-026-3711-9.

Si-Yi Yan, Xiang-Hong Wang, Ke Li, et al. Sliding Dynamics of Ring Chain on a Rod-Coil Block Copolymer in Rotaxane[J]. Chinese Journal of Polymer Science, 2026, 44(9): 3203-3211. DOI： 10.1007/s10118-026-3711-9.

摘要

The sliding dynamics of the ring chain in rod-coil rotaxanes depend non-monotonically on the rod-coil ratio

coil stretch

and ring size. Intermediate-time sub-diffusion arises from backbone heterogeneity. Diffusion is fastest on homogeneous chains and under moderate coil stretching

thereby guiding the design of tunable slide-ring materials.

Abstract

Rotaxanes are a class of mechanically interlocked polymers characterized by the sliding motion of ring molecules along a linear backbone. The dynamic behavior of a ring plays a critical role in determining its material properties. In this study

molecular dynamics simulations were performed to investigate the sliding dynamics of a ring on a rod-coil copolymer in rotaxane. We find that both the mean square displacement

$$ {g}_{3} \left(t\right) $$

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=116570736&type=

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=116570736&type=small

http://notExist.jpg

and the diffusion coefficient

of the rings are influenced by the rod-to-coil length ratio

the stretching degree

of the coil block

and the ring size

$$ {N}_{\mathrm{ring}} $$

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=116570750&type=

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=116570750&type=small

http://notExist.jpg

. The mean square displacement

$$ {g}_{3} \left(t\right) $$

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=116570762&type=

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=116570762&type=small

http://notExist.jpg

shows sub-diffusive behavior at intermediate time scales owing to the heterogeneous backbone. The diffusion coefficient exhibits nonmonotonic dependence on

and

first decreased and then increased as

increased

indicating that the ring diffused faster on more homogeneous copolymer chains.

increases with

under a moderate stretching degree of the coil block

but decreases under near full extension

which demonstrates that the dynamics of the ring are governed by a competition between the chain flattening and the coil block’s fluctuation. Similarly

ring size

$$ {N}_{\mathrm{ring}} $$

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=116570725&type=

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=116570725&type=small

http://notExist.jpg

has a nonmonotonic influence on the diffusion coefficient

. This study provides molecular-level insights into the manipulation of sliding dynamics in rod-coil-based rotaxanes

thereby offering a theoretical basis for the design of functional slide-ring materials through topological control.

关键词

Keywords

references

Harrison, I.T.; Harrison, S. Synthesis of a stable complex of a macrocycle and a threaded chain. J. Am. Chem. Soc. 1967 , 89 , 5723−5724..

Gibson, H. W.; Bheda, M. C.; Engen, P. T. Rotaxanes, catenanes, polyrotaxanes, polycatenanes and related materials. Prog. Polym. Sci. 1994 , 19 , 843−945..

Harada, A.; Hashidzume, A.; Yamaguchi, H.; Takashima, Y. Polymeric rotaxanes. Chem. Rev. 2009 , 109 , 5974−6023..

Fang, L.; Olson, M. A.; Benítez, D.; Tkatchouk, E.; Goddard III, W. A.; Stoddart, J. F. Mechanically bonded macromolecules. Chem. Soc. Rev. 2010 , 39 , 17−29..

Winn, J.; Pinczewska, A.; Goldup, S.M. Synthesis of a rotaxane cui triazolide under aqueous conditions. J. Am. Chem. Soc. 2013 , 135 , 13318−13321..

[Leigh, D. A.; Marcos, V.; Wilson, M. R., Rotaxane catalysts. ACS Catal. , 2014 , 4 , 4490–4497..

Sauvage, J. P. From chemical topology to molecular machines (nobel lecture). Angew. Chem. Int. Ed. 2017 , 56 , 11080−11093..

Mena-Hernando, S.; Pérez, E. M. Mechanically interlocked materials. Rotaxanes and catenanes beyond the small molecule. Chem. Soc. Rev. 2019 , 48 , 5016−5032..

Takata, T. Polyrotaxane and polyrotaxane network: Supramolecular architectures based on the concept of dynamic covalent bond chemistry. Polym. J. 2006 , 38 , 1−20..

Harada, A.; Takashima, Y.; Yamaguchi, H. Cyclodextrin-based supramolecular polymers. Chem. Soc. Rev. 2009 , 38 , 875−882..

Loethen, S.; Ooya, T.; Choi, H. S.; Yui, N.; Thompson, D. H. Synthesis, characterization, and ph-triggered dethreading of α-cyclodextrin-poly(ethylene glycol) polyrotaxanes bearing cleavable endcaps. Biomacromolecules 2006 , 7 , 2501−2506..

Araki, J.; Kataoka, T.; Ito, K. Preparation of a “sliding graft copolymer”, an organic solvent-soluble polyrotaxane containing mobile side chains, and its application for a crosslinked elastomeric supramolecular film. Soft Matter 2008 , 4 , 245−249..

Harada, A.; Li, J.; Kamachi, M. The molecular necklace: A rotaxane containing many threaded α-cyclodextrins. Nature 1992 , 356 , 325−327..

Okumura, Y.; Ito, K. The polyrotaxane gel: a topological gel by figure-of-eight cross-links. Adv. Mater. 2001 , 13 , 485−487..

Zhu, K.; Baggi, G.; Loeb, S. J. Ring-through-ring molecular shuttling in a saturated [3 ] rotaxane. Nat. Chem. 2018 , 10 , 625−630..

Bruns, C. J.; Stoddart, J. F. Rotaxane-based molecular muscles. Acc. Chem. Res. 2014 , 47 , 2186−2199..

Juluri, B. K.; Kumar, A. S.; Liu, Y.; Ye, T.; Yang, Y. W.; Flood, A. H.; Fang, L.; Stoddart, J. F.; Weiss, P. S.; Huang, T. J. A mechanical actuator driven electrochemically by artificial molecular muscles. Acs Nano 2009 , 3 , 291−300..

Iwaso, K.; Takashima, Y.; Harada, A. Fast response dry-type artificial molecular muscles with [c2 ] daisy chains. Nat. Chem. 2016 , 8 , 625−632..

Anelli, P. L.; Spencer, N.; Stoddart, J. F. A molecular shuttle. J. Am. Chem. Soc. 1991 , 113 , 5131−5133..

Clavel, C.; Romuald, C.; Brabet, E.; Coutrot, F. A ph-sensitive lasso-based rotaxane molecular switch. Chem. Eur. J. 2013 , 19 , 2982−2989..

Murakami, H.; Kawabuchi, A.; Kotoo, K.; Kunitake, M.; Nakashima, N. A light-driven molecular shuttle based on a rotaxane. J. Am. Chem. Soc. 1997 , 119 , 7605−7606..

Müller, T.; Sommer, J.; Lang, M. Tendomers - force sensitive bis-rotaxanes with jump-like deformation behavior. Soft Matter 2019 , 15 , 3671−3679..

Müller, T.; Sommer, J.; Lang, M. Swelling of tendomer gels. Macromolecules 2021 , 54 , 4601−4614..

Mills, P.; Mayer, J.; Kramer, E.; Hadziioannou, G.; Lutz, P.; Strazielle, C.; Rempp, P.;Kovacs, A. Diffusion of polymer rings in linear polymer matrices. Macromolecules 1987 , 20 , 513−518..

Metzler, R.; Kantor, Y.; Kardar, M. Force-extension relations for polymers with sliding links. Phys. Rev. E 2002 , 66 , 022102..

Brackley, C.; Johnson, J.; Michieletto, D.; Morozov, A.; Nicodemi, M.; Cook, P.;Marenduzzo, D. Nonequilibrium chromosome looping via molecular slip links. Phys. Rev. Lett. 2017 , 119 , 138101−138101..

Yasuda, Y.; Toda, M.; Mayumi, K.; Yokoyama, H.; Morita, H.;Ito, K. Sliding dynamics of ring on polymer in rotaxane: a coarse-grained molecular dynamics simulation study. Macromolecules 2019 , 52 , 3787−3793..

Mayumi, K. Molecular dynamics and structure of polyrotaxane in solution. Polym. J. 2021 , 53 , 581−586..

Uenuma, S.; Maeda, R.; Takahashi, S.; Kato, K.; Yokoyama, H.; Ito, K. Self-assembled structure of polyrotaxane consisting of β -cyclodextrin and poly(ethylene oxide)-block-poly(propylene oxide)-block-poly(ethylene oxide) triblock copolymer in bulk system. Chem. Lett. 2016 , 45 , 991−993..

Wu, H.; He, L.; Wang, X.; Wang, Y.; Jiang, Z. Liquid crystalline assembly of rod-coil diblock copolymer and homopolymer blends by dissipative particle dynamics simulation. Soft Matter 2014 , 10 , 6278−6285..

Lin, Y. L.; Chang, H. Y.; Sheng, Y. J.; Tsao, H. K. Structural and mechanical p roperties of polymersomes formed by rod-coil diblock copolymers. Soft Matter 2013 , 9 , 4802−4814..

Olsen, B.; Segalman, R. Self-assembly of rod-coil block copolymers. Mater. Sci. Eng. R Rep. 2008 , 62 , 37−66..

Gao, L.; Lin, J.; Zhang, L.; Wang, L. Living supramolecular polymerization of rod-coil block copolymers: Kinetics, origin of uniformity, and its implication. Nano Lett. 2019 , 19 , 2032−2036..

Wang, Y.; Lu, H.; Jia, X.; Shi, A.; Zhou, J.; Zhang, G.; Liu, H. Entropy-induced localization and sliding dynamics of rings on polyrotaxane. Macromolecules 2024 , 57 , 1846−1858..

Uenuma, S.; Maeda, R.; Kato, K.; Mayumi, K.; Yokoyama, H.; Ito, K. Drastic change of mechanical properties of polyrotaxane bulk: Aba-bab sequence change depending on ring position. Acs Macro Lett. 2019 , 8 , 140−144..

Niu, Y.; Wang, Y.; Su, W.; Liu, Z.; Yang, D.H.; Wang, J.; Feng, Z.;Ye, L. Polymer modified cyclodextrin-based polyrotaxanes: From functionalization to applications. Prog. Mater. Sci. 2026 , 160 , 101676..

Wang, Y.; Niu, Y.; Geng, X.; Feng, Z.; Ye, L. The motility of β -cyclodextrins threaded on the polyrotaxane based triblock polymer and its influences on mechanical properties. Materials 2024 , 17 , 1996−1944..

Liu, S.; Watanabe, K.; Miwa, E.; Hara, M.; Seki, T.; Mayumi, K.; Ito, K.; Takeoka, Y. Mechanical properties of polymer networks with polyrotaxane crosslinkers with different molecular structures based on polyethylene glycol and α-cyclodextrin. Giant 2024 , 17 , 100224..

Mayumi, K.; Liu, C.; Yasuda, Y.; Ito, K. Softness, elasticity,and toughness of polymer networks with slide-ring cross-links. Gels 2021 , 7 , 91..

Zhu, S. S.; Carroll, P. J.; Swager, T. M. Conducting polymetallorotaxanes: a supramolecular approach to transition metal ion sensors. J. Am. Chem. Soc. 1996 , 118 , 8713−8714..

Zhu, S.; Swager, T. Conducting polymetallorotaxanes: Metal ion mediated enhancements in conductivity and charge localization. J. Am. Chem. Soc. 1997 , 119 , 12568−12577..

Jäger, R.; Händel, M.; Harren, J.; Vögtle, F.; Rissanen, K. Chemistry with roataxanes: Intra-and intermolecularly covalently linked rotaxanes. Liebigs Ann. 1996 , 1996 , 1201−1207..

[Rapaport, D. C., in The art of molecular dynamics simulation . Cambridge university press, Cambridge, 1995 ..

[Frenkel, D.; Smit, B., in Understanding molecular simulation: From algorithms to applications . Academic Press, San Diego, CA, 1996 ..

Kremer, K.; Grest, G.S. Dynamics of entangled linear polymer melts: a molecular-dynamics simulation. J. Chem. Phys. 1990 , 92 , 5057−5086..

Weeks, J.D.; Chandler, D.; Andersen, H.C. Role of repulsive forces in determining the equilibrium structure of simple liquids. J. Chem. Phys. 1971 , 54 , 5237−5247..

Gilles, F.; Llubaroff, R.; Pastorino, C. Fluctuation-induced forces between rings threaded around a polymer chain under tension. Phys. Rev. E 2016 , 94 , 032503..

Luo, K.; Ala-Nissila, T.; Ying, S.; Bhattacharya, A. Sequence dependence of DNA translocation through a nanopore. Phys. Rev. Lett. 2008 , 100 , 058101..

Pei, H. W.; Liu, H.; Lu, Z. Y.; Zhu, Y. L. Tuning surface wettability by designing hairy structures. Phys. Rev. E 2015 , 91 , 020401..

Guo, F.; Li, K.; Wu, J.; Wang, Y.; Zhang, L. Sliding dynamics of ring chain on a knotted polymer in rotaxane. Polymer 2021 , 235 , 124226..

Turq, P.; Lantelme, F.; Friedman, H.L. Brownian dynamics: Its application to ionic solutions. J. Chem. Phys. 1977 , 66 , 3039−3044..

Grest, G.S.; Kremer, K. Molecular dynamics simulation for polymers in the presence of a heat bath. Phys. Rev. A 1986 , 33 , 3628..

Plimpton, S. Fast parallel algorithms for short-range molecular dynamics. J. Comput. Phys. 1995 , 117 , 1−19..

Yasuda, Y.; Hidaka, Y.; Mayumi, K.; Yamada, T.; Fujimoto, K.; Okazaki, S.; Yokoyama, H.; Ito, K. Molecular dynamics of polyrotaxane in solution investigated by quasi-elastic neutron scattering and molecular dynamics simulation: sliding motion of rings on polymer. J. Am. Chem. Soc. 2019 , 141 , 9655−9663..

Bedrov, D.; Smith, G.D.; Smith, J.S. Matrix-induced nanoparticle interactions in a polymer melt: A molecular dynamics simulation study. J. Chem. Phys. 2003 , 119 , 10438−10447..

浏览量

Downloads

CSCD

文章被引用时，请邮件提醒。

Submit

工具集

关联资源

Salt Effects on Sliding Dynamics of Charged Ring on Diblock Polyelectrolyte Chain in Catenane

Rod-coil Amphiphilic Block Copolymer Assisting Emulsion Confinement Self-assembly of Hydrophobic Quantum Dot into Robust Bio-imaging Nanoprobe

Length-dependent Nanopore Transport and Surface-induced Unfolding of Polyglutamine Chains

Improvements of Hydrophobicity and Toughness of Epoxy Coatings Modified with Hydroxyl-terminated Fluororubber

Enhancing Processability of Phenylethynyl-terminated Imide Oligomers and Properties of Cured Polyimides via ―CF3 Incorporation