Ion binding to polyelectrolytes: Monte Carlo simulations versus classical mean field theories

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2009
Author
Madurga, Sergio
Garcés, Josep Lluís
Companys Ferran, Encarnació
Rey Castro, Carlos
Salvador, José
Galceran i Nogués, Josep
Vilaseca i Font, Eudald
Puy Llorens, Jaume
Mas i Pujadas, Francesc
Suggested citation
Madurga, Sergio; Garcés, Josep Lluís; Companys Ferran, Encarnació; Rey Castro, Carlos; Salvador, José; Galceran i Nogués, Josep; ... Mas i Pujadas, Francesc. (2009) . Ion binding to polyelectrolytes: Monte Carlo simulations versus classical mean field theories. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2009, vol. 123, núm. 1, p. 127-135. https://doi.org/10.1007/s00214-009-0550-z.
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Abstract
The influence of ion size and surface charge model in titrations of ionizable polyelectrolytes is studied by means of the Semi Grand Canonical Monte Carlo simulation method in the context of the primitive model. Three models describing a discrete distribution of charged functional groups on the polyelectrolyte and different values for the radius of the background electrolyte spanning from ionic to hydrated radii values were analyzed. The polyelectrolyte titrations were simulated by calculating the degree of ionization versus pH curves at two ionic strengths. The results allow us to quantify the impact of the sizes of the background salt ions and surface functional groups of the polyelectrolyte on the dissociation degree. This influence is explained in terms of the effectiveness of the screening of the charged surface sites. Finally, by comparison with the Non-Linear Poisson–Boltzmann model, the influence of ionic correlations and finite size of the solution ions is assessed.
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http://hdl.handle.net/10459.1/58399
DOI
https://doi.org/10.1007/s00214-009-0550-z
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Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2009, vol. 123, núm. 1, p. 127-135
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