Molecular dynamics simulation of the response of bi-disperse polyelectrolyte brushes to external electric fields

doi:10.1088/1674-1056/26/8/088204

Abstract

Langevin dynamics simulations have been performed to investigate the response of bi-disperse and strong polyacid chains grafted on an electrode to electric fields generated by opposite surface charges on the polyelectrolyte (PE)-grafted electrode and a second parallel electrode. Simulation results clearly show that, under a negative external electric field, the longer grafted PE chains are more strongly stretched than the shorter ones in terms of the relative change in their respective brush heights. Whereas under a positive external electric field, the grafted shorter chains collapse more significantly than the longer ones. It was found that, under a positive external electric field, the magnitude of the total electric force acting on one shorter PE chain is larger than that on one longer PE chain, or vice versa. The effects of smeared and discrete charge distributions of grafted PE chains on the response of PE brushes to external electric fields were also examined.

Keywords: polyelectrolyte brushes electric fields polydispersity molecular dynamics

Received: 15 March 2017
Revised: 18 April 2017
Accepted manuscript online:

PACS:	82.35.Rs	(Polyelectrolytes)
	31.15.at	(Molecule transport characteristics; molecular dynamics; electronic structure of polymers)
	94.20.Ss	(Electric fields; current system)

Fund:

Project supported by the National Natural Science Foundation of China (Grant No. 21374052).

Corresponding Authors: Chao-Hui Tong
E-mail: tongchaohui@nbu.edu.cn

About author: 0.1088/1674-1056/26/8/

Cite this article:

Fen Zhang(张芬), Huan-Da Ding(丁欢达), Chao Duan(段超), Shuang-Liang Zhao(赵双良), Chao-Hui Tong(童朝晖) Molecular dynamics simulation of the response of bi-disperse polyelectrolyte brushes to external electric fields 2017 Chin. Phys. B 26 088204

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Molecular dynamics simulation of the response of bi-disperse polyelectrolyte brushes to external electric fields

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