A Molecular Dynamics Study of Two Apposing Polyelectrolyte Brushes with Mono- and Multivalent Counterions

2009 ◽  
Vol 18 (7-8) ◽  
pp. 441-452 ◽  
Author(s):  
Qianqian Cao ◽  
Chuncheng Zuo ◽  
Hongwei He ◽  
Lujuan Li
Keyword(s):  
Molecular Dynamics ◽  
Polyelectrolyte Brushes

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

Modulation of Electroosmotic Flow Using Polyelectrolyte Brushes: A Molecular Dynamics Study

2011 ◽  
Vol 21 (3) ◽  
pp. 145-152 ◽  
Author(s):  
Zhao Zhang ◽  
Chuncheng Zuo ◽  
Qianqian Cao ◽  
Yanhong Ma ◽  
Shuqing Chen
Keyword(s):  
Molecular Dynamics ◽  
Electroosmotic Flow ◽  
Polyelectrolyte Brushes

Strongly Charged Polyelectrolyte Brushes:  A Molecular Dynamics Study

2000 ◽  
Vol 33 (7) ◽  
pp. 2728-2739 ◽  
Author(s):  
Félix S. Csajka ◽  
Christian Seidel
Keyword(s):  
Molecular Dynamics ◽  
Polyelectrolyte Brushes

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.

Formation of Polyelectrolyte Brushes on Plate

2013 ◽  
Vol 749 ◽  
pp. 588-590
Author(s):  
Yang Yang ◽  
Chun Cheng Zuo ◽  
Yu Xin Zuo ◽  
Ying Yu
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Positive Charge ◽  
Coarse Grained ◽  
Lennard Jones Potential ◽  
Molecular Models ◽  
Jones Potential ◽  
Polyelectrolyte Brushes ◽  
Lennard Jones ◽  
Adsorption Density

The adsorption of polyelectrolyte chains on plate are studied using coarse-grained, bead-spring molecular models and Molecular dynamics computer simulation. It has been applied for studying the formation of polyelectrolyte brushes confined in the plates via the Lennard-Jones potential. The simulation result shows that the polyelectrolyte chains adsorption density is strongly affected by the length of the block carries the positive charge. Correspondingly, the counterions are added to the system. Upon changing the polyelectrolyte chain length N from 8 to 48, the profile of adsorption density decline between N=8 to N=18, and then rise. It has a minimum at N=18.These initial findings can be used as a guide for the preparation of actual polyelectrolyte brushes on plate by the adsorption approach.

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