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Molecular dynamics study of the adsorption of anionic surfactant in a nonionic polymer brush

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Abstract

The adsorption of the anionic surfactant, sodium dodecylsulfate (SDS) in poly(ethylene oxide) (PEO) brush was studied by molecular dynamics simulations. Our simulations revealed that surfactant can adsorb in polymer brush as micellar aggregates and the polymer would reside at the hydrocarbon-water interface of SDS micelles. This association between surfactant and polymer was mainly driven by the hydrophobic interaction between the polymer and surfactant tails. In the simulation, with the increasing of surfactant concentration, a plateau value representing saturated adsorption was observed. The height of polymer brush was mainly affected by the adsorbed surfactant at low grafting density of polymer; however, it was primarily controlled by the grafting density at high grafting density. Our conclusions at the molecular level were in close agreement with experiment about the adsorption of surfactant in polymer brushes.

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Acknowledgments

We gratefully appreciate the financial support from the National Science Foundation (21043008 and 21173128), and the Higher Educational Science and Technology Program of Shandong Province (HESTP) Project of Shandong Province (J13LD01). We are thankful for support by Program for Scientific Research Innovation Team in Colleges and Universities of Shandong Province.

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Authors and Affiliations

  1. Key Lab of Colloid and Interface Chemistry, Shandong University, Jinan, 250100, China

    Hua Wang, Heng Zhang, Shiling Yuan & Chengbu Liu

  2. Shandong Provincial Key Laboratory of Fine Chemicals, Qilu University of Technology, Jinan, 250353, China

    Zhen Xu

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  1. Hua Wang
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  2. Heng Zhang
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  3. Shiling Yuan
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  4. Chengbu Liu
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Correspondence to Shiling Yuan or Zhen Xu.

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Wang, H., Zhang, H., Yuan, S. et al. Molecular dynamics study of the adsorption of anionic surfactant in a nonionic polymer brush. J Mol Model 20, 2267 (2014). https://doi.org/10.1007/s00894-014-2267-8

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  • DOI: https://doi.org/10.1007/s00894-014-2267-8

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