Citation: Jian-Hua Chen, Li-Qun Lu, Hong-Xia Zhao, Yong Yang, Xin Shu, Qian-Ping Ran. 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 shu

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 ^a,b ,
Li-Qun Lu ^a,b ,
Hong-Xia Zhao ^a,b ,
Yong Yang ^a,b,, ,
Xin Shu ^a,b ,
Qian-Ping Ran ^c

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

Corresponding author: Yong Yang, yangyong@cnjsjk.cn
Received Date: 1 August 2019
Revised Date: 30 August 2019
Available Online: 25 October 2019

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.
- Comb-shaped polyelectrolyte,
- Molecular dynamics simulations,
- Coarse-grained model,
- Polymer conformations,
- Persistence length
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