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The effects of grafting density and charge fraction on the properties of ring polyelectrolyte brushes: a molecular dynamics simulation study

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Abstract

Using molecular dynamics simulations, the flexible ring polyelectrolyte chains tethered to a planar substrate and immersed in good solvents are investigated systematically. Two sets of simulations are performed to explore the effects of grafting density and charge fraction, respectively. Both the monovalent and trivalent counterions are considered. The height of the brush H follows a scaling relation with grafting density (~σgν) and charge fraction (~fν). The values of the exponents are different from those of the linear counterparts. Through a careful analysis on the distributions of monomers and counterions, pair correlation functions of monomer-monomer and monomer-counterion, as well as the fractions of trivalent counterions in four states, the equilibrium structures of the ring PE brushes are examined in detail. Furthermore, a brief comparison with the ‘equivalent’ linear brush is carried out. Also, our results can serve as a guide for improving the performance of ring polyelectrolyte brushes as unique surface modifiers.

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Funding

Financial support was provided by the National Natural Science Foundation of China (NSFC) (Grant Nos. 21674005, 21544007, 21774131) and the Fundamental Research Funds for the Central Universities (Grant No. 3122018L007).

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Authors and Affiliations

  1. College of Science, Civil Aviation University of China, Tianjin, 300300, China

    Qing-Hai Hao, Li-Xiang Liu, Gang Xia & Li-Yan Liu

  2. Center of Materials Science and Optoelectronics Engineering, College of Materials Science and Opto-Electronic Technology, University of Chinese Academy of Sciences, Beijing, 100049, China

    Bing Miao

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  1. Qing-Hai Hao
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  2. Li-Xiang Liu
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  3. Gang Xia
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  4. Li-Yan Liu
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Correspondence to Qing-Hai Hao or Bing Miao.

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Hao, QH., Liu, LX., Xia, G. et al. The effects of grafting density and charge fraction on the properties of ring polyelectrolyte brushes: a molecular dynamics simulation study. Colloid Polym Sci 298, 21–33 (2020). https://doi.org/10.1007/s00396-019-04579-2

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  • DOI: https://doi.org/10.1007/s00396-019-04579-2

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