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Brownian Dynamics Simulations of Rigid Polyelectrolyte Chains Grafting to Spherical Colloid

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Abstract

Brownian dynamics simulations are employed to explore the effects of chain stiffness and trivalent salt concentration on the conformational behavior of spherical polyelectrolyte brush. The rigid brush adopts bundle-like morphology at a wide range of trivalent salt concentration. The number variation of bundles pinned on the colloid surface shows a non-monotonic profile as a function of the chain stiffness. The radial distributions of monomers and ions and the charge ratio between condensed ions and monomers are calculated. The charge inversion is observed for the high salt concentration regardless of chain rigidity. Furthermore, the pair correlation functions of monomer-monomer and monomer-salt cation are used to elucidate the aggregated mechanism of the bundle-like structure.

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Acknowledgments

This work was financially supported by the National Natural Science Foundation of China (No. 21474005) and the Fundamental Research Funds for the Central Universities (No. 3122016L011).

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Authors and Affiliations

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

    Qing-Hai Hao, Zhen Zheng, Gang Xia & Hong-Ge Tan

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  1. Qing-Hai Hao
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  2. Zhen Zheng
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  3. Gang Xia
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Correspondence to Qing-Hai Hao or Hong-Ge Tan.

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Hao, QH., Zheng, Z., Xia, G. et al. Brownian Dynamics Simulations of Rigid Polyelectrolyte Chains Grafting to Spherical Colloid. Chin J Polym Sci 36, 791–798 (2018). https://doi.org/10.1007/s10118-018-2042-x

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