Mechanical Properties of Interlocked-ring Polymers: A Molecular Dynamics Simulation Study

Zheng-Tao Wu; Jia-Jia Zhou

doi:10.1007/s10118-019-2279-z

Your Location：

Home >

Browse articles >

Mechanical Properties of Interlocked-ring Polymers: A Molecular Dynamics Simulation Study

ARTICLE | Updated：2021-02-18

- Mechanical Properties of Interlocked-ring Polymers: A Molecular Dynamics Simulation Study
- Mechanical Properties of Interlocked-ring Polymers: A Molecular Dynamics Simulation Study
- Chinese Journal of Polymer Science 2019年37卷第12期页码：1298-1304
- Affiliations：
  
  a.College of Engineering, Zhejiang Normal University, Jinhua 321004, China
  b.School of Chemistry, Beihang University, Beijing 100191, China
- Author bio：
  
  jjzhou@buaa.edu.cn
- Funds：
  
  This work was financially supported by the National students' project for innovation and entrepreneurship training program (No. 201910345046).
- DOI：10.1007/s10118-019-2279-z
  中图分类号：
- 收稿：2019-03-24，
  
  修回：2019-4-15，
  
  录用：2019-4-18，
  
  网络首发：2019-06-04，
  
  纸质出版：2019-12
- Accepted：
Scan QR Code
Wu, Z. T.; Zhou, J. J. Mechanical properties of interlocked-ring polymers: A molecular dynamics simulation study. Chinese J. Polym. Sci. 2019, 37, 1298–1304.

Zheng-Tao Wu, Jia-Jia Zhou. Mechanical Properties of Interlocked-ring Polymers: A Molecular Dynamics Simulation Study[J]. Chinese Journal of Polymer Science, 2019, 37(12): 1298-1304.
Wu, Z. T.; Zhou, J. J. Mechanical properties of interlocked-ring polymers: A molecular dynamics simulation study. Chinese J. Polym. Sci. 2019, 37, 1298–1304. DOI： 10.1007/s10118-019-2279-z.

Zheng-Tao Wu, Jia-Jia Zhou. Mechanical Properties of Interlocked-ring Polymers: A Molecular Dynamics Simulation Study[J]. Chinese Journal of Polymer Science, 2019, 37(12): 1298-1304. DOI： 10.1007/s10118-019-2279-z.

摘要

Abstract

Interlocked-ring polymers

also known as polycatenanes

possess an interesting molecular architecture. These polymers are composed of many interlocked rings in a linear chain. The topological constrain between neighboring rings distinguishes the interlocked-ring polymer from its linear counterpart. Here we present extensive molecular dynamic simulations on the interlocked-ring polymers and analyze the static properties of the polymer. By applying external forces to the polymer

we also study the force-extension curves of the polymer

which provides rich information about the mechanical properties of the interlockedring polymers.

关键词

Keywords

references

de Gennes, P. G. in Scaling concepts in polymer physics . Cornell University Press, Ithaca, 1979 .

Doi, M.; Edwards, S. F. in The theory of polymer dynamics . Clarendon Press, Oxford, 1994 .

Lang, M.; Fischer, J.; Sommer, J. U . Effect of topology on the conformations of ring polymers . Macromolecules , 2012 . 45 7642 - 7648 . DOI: 10.1021/ma300942a http://doi.org/10.1021/ma300942a .

Lang, M.; Fischer, J.; Werner, M.; Sommer, J. U . Swelling of Olympic gels . Phys. Rev. Lett. , 2014 . 112 238001 DOI: 10.1103/physrevlett.112.238001 http://doi.org/10.1103/physrevlett.112.238001 .

Fischer, J.; Lang, M.; Sommer, J. U . The formation and structure of Olympic gels . J. Chem. Phys. , 2015 . 143 243114 DOI: 10.1063/1.4933228 http://doi.org/10.1063/1.4933228 .

Arunachalam, M.; Gibson, H. W . Recent developments in polypseudorotaxanes and polyrotaxanes . Prog. Polym. Sci. , 2014 . 39 1043 - 1073 . DOI: 10.1016/j.progpolymsci.2013.11.005 http://doi.org/10.1016/j.progpolymsci.2013.11.005 .

Noda, Y.; Hayashi, Y.; Ito, K . From topological gels to slide-ring materials . J. Appl. Polym. Sci. , 2014 . 131 40509 .

Niu, Z. B.; Gibson, H. W . Polycatenanes . Chem. Rev. , 2009 . 109 6024 - 6046 . DOI: 10.1021/cr900002h http://doi.org/10.1021/cr900002h .

Pakula, T.; Jeszka, K . Simulation of single complex macromolecules. 1. Structure and dynamics of catenanes . Macromolecules , 1999 . 32 6821 - 6830 . DOI: 10.1021/ma990248c http://doi.org/10.1021/ma990248c .

Wu, Q.; Rauscher, P. M.; Lang, X. L.; Wojtecki, R. J.; de Pablo, J. J.; Hore, M. J. A.; Rowan, S. J . Poly[ n ]catenanes: Synthesis of molecular interlocked chains . Science , 2017 . 358 1434 - 1439 . DOI: 10.1126/science.aap7675 http://doi.org/10.1126/science.aap7675 .

Rauscher, P. M.; Rowan, S. J.; de Pablo, J. J . Topological effects in isolated poly[ n ]catenanes: Molecular dynamics simulations and rouse mode analysis . ACS Macro Lett. , 2018 . 7 938 - 943 . DOI: 10.1021/acsmacrolett.8b00393 http://doi.org/10.1021/acsmacrolett.8b00393 .

Kremer, K.; Grest, G. S . Dynamics of entangled linear polymer melts: A molecular-dynamics simulation . J. Chem. Phys. , 1990 . 92 5057 DOI: 10.1063/1.458541 http://doi.org/10.1063/1.458541 .

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 DOI: 10.1063/1.1674820 http://doi.org/10.1063/1.1674820 .

Swope, W. C.; Andersen, H. C.; Berens, P. H.; Wilson, K. R . A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters . J. Chem. Phys. , 1982 . 76 637 DOI: 10.1063/1.442716 http://doi.org/10.1063/1.442716 .

Allen, M. P.; Tildesley, D. J. in Computer simulation of liquids . 2 nd ed., Clarendon Press, Oxford, 2017 .

Frenkel, D.; Smit, B. in Understanding molecular simulation . 2 nd ed., Academic Press, 2002 .

Plimpton, S . Fast parallel algorithms for short-range molecular dynamics . J. Comput. Phys. , 1995 . 117 1 - 19 . DOI: 10.1006/jcph.1995.1039 http://doi.org/10.1006/jcph.1995.1039 .

Rubinstein, M.; Colby, R. H. in Polymer physics . Oxford University Press, Oxford, 2003 .

Odijk, T . Stiff chains and filaments under tension . Macromolecules , 1995 . 28 7016 - 7018 . DOI: 10.1021/ma00124a044 http://doi.org/10.1021/ma00124a044 .

浏览量

574

Downloads

CSCD

文章被引用时，请邮件提醒。

Submit

工具集

关联资源

Exploring Nonlinear Rheological Behaviors in Entangled Semi-flexible Polymer Melts

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

Spontaneous Gauged O(N) Symmetry Breaking in Polymer Crystallization

Epoxy-functionalized Cyclohexane-based Ricinoleate Plasticizer: Synthesis, Performance Evaluation, and Plasticizing Mechanism

Upgrading Commercially Available Polyethylene to High-value Materials with Strong Mechanical Performance and Hydrophilicity by Blending with Ethylene/meta-Methoxystyrene Copolymers