Molecular dynamics simulations of cylindrical polyelectrolyte brushes in monovalent and multivalent salt solutions

QH Hao and Q Chen and Z Zheng and LY Liu and TJ Liu and XH Niu and QG Song and HG Tan, JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 15, 1650026 (2016).

DOI: 10.1142/S0219633616500267

Molecular dynamics simulations are applied to investigate the cylindrical polyelectrolyte brushes in monovalent and multivalent salt solutions. By varying the salt valence and concentration, the brush thickness, shape factor of grafted chains, and distributions of monomers and ions in the solutions are studied. The simulation results show that the single osmotic pressure effect in the brush leads to changes in conformation in the presence of monovalent salt, while the ion exchange effect induces the collapse of the brushes in the multivalent salt solutions. Furthermore, the snapshots combined with the distributions of the end-monomers and the mean bond angles demonstrate a nonuniform stretching picture of the grafted chains, which is different with the chains tethered on the planar surface. The charge ratios between the ions trapped in the brush and the monomers are also calculated to elucidate the details of ion exchange process.

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