Brownian Dynamics Simulations of Rigid Polyelectrolyte Chains Grafting to Spherical Colloid

QH Hao and Z Zheng and G Xia and HG Tan, CHINESE JOURNAL OF POLYMER SCIENCE, 36, 791-798 (2018).

DOI: 10.1007/s10118-018-2042-x

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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