Polyelectrolytes in Salt Solutions: Molecular Dynamics Simulations

2011 ◽  
Vol 44 (14) ◽  
pp. 5798-5816 ◽  
Author(s):  
Jan-Michael Y. Carrillo ◽  
Andrey V. Dobrynin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Salt Solutions ◽  
Dynamics Simulations

Ion Specificity at the Peptide Bond: Molecular Dynamics Simulations ofN-Methylacetamide in Aqueous Salt Solutions

2010 ◽  
Vol 114 (2) ◽  
pp. 1213-1220 ◽  
Author(s):  
Jan Heyda ◽  
Jordan C. Vincent ◽  
Douglas J. Tobias ◽  
Joachim Dzubiella ◽  
Pavel Jungwirth
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Peptide Bond ◽  
Salt Solutions ◽  
Ion Specificity ◽  
Aqueous Salt Solutions ◽  
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.

scholarly journals Molecular Dynamics Simulations of Molten Salt Solutions NaCaF3, Na2CaF4 and Na3CaF5

1994 ◽  
Vol 10 (08) ◽  
pp. 676-679
Author(s):  
Cheng Zhao-Nian ◽  
◽  
Jia Zheng-Ming ◽  
Xu Li ◽  
Chen Nian-Yi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molten Salt ◽  
Salt Solutions ◽  
Dynamics Simulations

Molecular Dynamics Simulations of the Surface Tension and Structure of Salt Solutions and Clusters

2012 ◽  
Vol 116 (10) ◽  
pp. 3198-3204 ◽  
Author(s):  
Lu Sun ◽  
Xin Li ◽  
Thomas Hede ◽  
Yaoquan Tu ◽  
Caroline Leck ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Molecular Dynamics Simulations ◽  
Salt Solutions ◽  
Dynamics Simulations
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