Computer simulations and integral equation theory for the structure of salt-free rigid rod polyelectrolyte solutions: Explicit incorporation of counterions

1999 ◽  
Vol 110 (23) ◽  
pp. 11599-11607 ◽  
Author(s):  
Chwen-Yang Shew ◽  
Arun Yethiraj
Keyword(s):  
Integral Equation ◽  
Computer Simulations ◽  
Integral Equation Theory ◽  
Rigid Rod ◽  
Polyelectrolyte Solutions

scholarly journals Polyelectrolyte hydration: Theory and experiment

2008 ◽  
Vol 80 (6) ◽  
pp. 1253-1266 ◽  
Author(s):  
Vojko Vlachy
Keyword(s):  
Experimental Data ◽  
Aqueous Solution ◽  
Integral Equation ◽  
Theoretical Approach ◽  
Short Review ◽  
Integral Equation Theory ◽  
Stat Phys ◽  
Specific Effects ◽  
Polyelectrolyte Solutions ◽  
Theory And Experiment

A short review of recent theoretical and experimental advances in studies of polyelectrolyte solutions is presented. The focus is on ion-specific effects as revealed in measurements of osmotic pressure and enthalpy of dilution. We review the experimental results for two different polyelectrolyte systems: (i) salts of polyanetholesulfonic acid, and (ii) aliphatic ionenes (polycations) in aqueous solution with various counterions. A theoretical approach based on the extension of Wertheim's integral equation theory [J. Stat. Phys.35, 19 (1984)] is used to analyze the experimental data. Preliminary results, based on the all-atom simulation of model 3,3 ionene oligomers, are discussed in the light of polyelectrolyte hydration.

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