Molecular Dynamics Simulations of Polyelectrolyte Brushes:  From Single Chains to Bundles of Chains

Langmuir ◽  
2007 ◽  
Vol 23 (25) ◽  
pp. 12716-12728 ◽  
Author(s):  
Daniel J. Sandberg ◽  
Jan-Michael Y. Carrillo ◽  
Andrey V. Dobrynin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polyelectrolyte Brushes ◽  
Dynamics Simulations

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

2016 ◽  
Vol 15 (03) ◽  
pp. 1650026 ◽  
Author(s):  
Qing-Hai Hao ◽  
Qian Chen ◽  
Zhen Zheng ◽  
Li-Yan Liu ◽  
Tie-Ju Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ion Exchange ◽  
Molecular Dynamics Simulations ◽  
Exchange Process ◽  
Salt Solutions ◽  
Exchange Effect ◽  
Polyelectrolyte Brushes ◽  
Ion Exchange Process ◽  
Monovalent Salt ◽  
Dynamics Simulations

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.

Influence of charge sequence on the adsorption of polyelectrolytes to oppositely-charged polyelectrolyte brushes

Soft Matter ◽  
2019 ◽  
Vol 15 (27) ◽  
pp. 5431-5442 ◽  
Author(s):  
Vaidyanathan Sethuraman ◽  
Michael McGovern ◽  
David C. Morse ◽  
Kevin D. Dorfman
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Salt Concentration ◽  
Coarse Grained ◽  
Polyelectrolyte Brushes ◽  
Low Salt ◽  
Dynamics Simulations ◽  
Oppositely Charged ◽  
Coarse Grained Molecular Dynamics

The influence of backbone charge sequence in oppositely charged polyelectrolyte brushes upon their adsorption efficacy is reported at low salt concentration using coarse-grained molecular dynamics simulations.

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