Conformational Properties of Comb-shaped Polyelectrolytes with Negatively Charged Backbone and Neutral Side Chains Studied by a Generic Coarse-grained Bead-and-Spring Model

Jian-Hua Chen; Li-Qun Lu; Hong-Xia Zhao; Yong Yang; Xin Shu; Qian-Ping Ran

doi:10.1007/s10118-020-2350-9

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Conformational Properties of Comb-shaped Polyelectrolytes with Negatively Charged Backbone and Neutral Side Chains Studied by a Generic Coarse-grained Bead-and-Spring Model

ARTICLE | Updated：2019-10-25

- Conformational Properties of Comb-shaped Polyelectrolytes with Negatively Charged Backbone and Neutral Side Chains Studied by a Generic Coarse-grained Bead-and-Spring Model
- Chinese Journal of Polymer Science Vol. 38, Issue 4, Pages: 371-381(2020)
- Affiliations：
  
  a.State Key Laboratory of High Performance Civil Engineering Materials, Nanjing 210008, China
  b.Jiangsu Sobute New Materials Co., Ltd. Nanjing 211103, China
  c.School of Material Science and Engineering, Southeast University, Nanjing 211189, China
- Author bio：
  
  yangyong@cnjsjk.cn
- Funds：
- DOI：10.1007/s10118-020-2350-9
  CLC：
- Received：01 August 2019，
  
  Revised：2019-8-30，
  
  Accepted：02 September 2019，
  
  Online First：25 October 2019，
  
  Published：2020-04
- Accepted：
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Chen, J. H.; Lu, L. Q.; Zhao, H. X.; Yang, Y.; Shu, X.; Ran, Q. P. Conformational properties of comb-shaped polyelectrolytes with negatively charged backbone and neutral side chains studied by a generic coarse-grained bead-and-spring model. Chinese J. Polym. Sci. 2020, 38, 371–381

Jian-Hua Chen, Li-Qun Lu, Hong-Xia Zhao, et al. Conformational Properties of Comb-shaped Polyelectrolytes with Negatively Charged Backbone and Neutral Side Chains Studied by a Generic Coarse-grained Bead-and-Spring Model[J]. Chinese Journal of Polymer Science, 2020, 38(4): 371-381.
Chen, J. H.; Lu, L. Q.; Zhao, H. X.; Yang, Y.; Shu, X.; Ran, Q. P. Conformational properties of comb-shaped polyelectrolytes with negatively charged backbone and neutral side chains studied by a generic coarse-grained bead-and-spring model. Chinese J. Polym. Sci. 2020, 38, 371–381 DOI： 10.1007/s10118-020-2350-9.

Jian-Hua Chen, Li-Qun Lu, Hong-Xia Zhao, et al. Conformational Properties of Comb-shaped Polyelectrolytes with Negatively Charged Backbone and Neutral Side Chains Studied by a Generic Coarse-grained Bead-and-Spring Model[J]. Chinese Journal of Polymer Science, 2020, 38(4): 371-381. DOI： 10.1007/s10118-020-2350-9.

摘要

Abstract

A generic coarse-grained bead-and-spring model

mapped onto comb-shaped polycarboxylate-based (PCE) superplasticizers

is developed and studied by Langevin molecular dynamics simulations with implicit solvent and explicit counterions. The agreement on the radius of gyration of the PCEs with experiments shows that our model can be useful in studying the equilibrium sizes of PCEs in solution. The effects of ionic strength

side-chain number

and side-chain length on the conformational behavior of PCEs in solution are explored. Single-chain equilibrium properties

including the radius of gyration

end-to-end distance and persistence length of the polymer backbone

shape-asphericity parameter

and the mean span dimension

are determined. It is found that with the increase of ionic strength

the equilibrium sizes of the polymers decrease only slightly

and a linear dependence of the persistence length of backbone on the Debye screening length is found

in good agreement with the theory developed by Dobrynin. Increasing side-chain numbers and/or side-chain lengths increases not only the equilibrium sizes (radius of gyration and mean span) of the polymer as a whole

but also the persistence length of the backbone due to excluded volume interactions.

关键词

Keywords

references

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