2026-04-13T00:11:01Zhttps://recercat.cat/oai/requestoai:recercat.cat:10459.1/583992025-11-25T20:13:54Zcom_2072_3622col_2072_479130
Ion binding to polyelectrolytes: Monte Carlo simulations versus classical mean field theories
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
Macromolecular complexation
Polyelectrolytic effect
Specific binding
Monte Carlo simulation
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.
The authors gratefully acknowledge support of this research by the Spanish Ministry of Science and Technology (Projects UNBA05-33-001, CTM2006-13583 and CTQ2006-14385) and from the ‘‘Comissionat d’Universitats i Recerca de la Generalitat de Catalunya’’.
2009
article
publishedVersion
info:eu-repo/grantAgreement/MEC//CTM2006-13583-C02-01/ES/FISICOQUIMICA DE LA DISPONIBILIDAD DINAMICA DE METALES EN SISTEMAS ACUATICOS NATURALES/
info:eu-repo/grantAgreement/MEC//CTQ2006-14385-C02-01/ES/METODOLOGIA ELECTROANALITICA Y QUIMIOMETRICA EN SISTEMAS COMPLEJANTES: FITOQUELATINAS, ACIDOS FULVICOS Y PECTINAS/
info:eu-repo/grantAgreement/MEC//CTM2006-13583-C02-02/ES/FIISICOQUIMICA DE LAS INTERACCIONES DE LOS METALES CON BIOGELES EN MEDIOS ACUATICOS NATURALES/
info:eu-repo/grantAgreement/MEC//CTQ2006-14385-C02-02/ES/CARACTERIZACION DE LA ESPECIACION DE METALES PESADOS: MODELOS TEORICOS Y DESARROLLO NUEVA TECNICA ELECTROANALITICA/
Reproducció del document publicat a https://doi.org/10.1007/s00214-009-0550-z
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2009, vol. 123, núm. 1, p. 127-135
(c) Springer Verlag, 2009
info:eu-repo/semantics/restrictedAccess
Springer Verlag