| dc.contributor.author |
Madurga, Sergio |
| dc.contributor.author |
Garcés, Josep Lluís |
| dc.contributor.author |
Companys Ferran, Encarnació |
| dc.contributor.author |
Rey Castro, Carlos |
| dc.contributor.author |
Salvador, José |
| dc.contributor.author |
Galceran i Nogués, Josep |
| dc.contributor.author |
Vilaseca i Font, Eudald |
| dc.contributor.author |
Puy Llorens, Jaume |
| dc.contributor.author |
Mas i Pujadas, Francesc |
| dc.date |
2016-11-07T09:42:57Z |
| dc.date |
2009 |
| dc.date |
10000-01-01 |
| dc.identifier |
1432-881X |
| dc.identifier |
http://hdl.handle.net/10459.1/58399 |
| dc.identifier |
https://doi.org/10.1007/s00214-009-0550-z |
| dc.identifier.uri |
http://hdl.handle.net/10459.1/58399 |
| dc.description |
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. |
| dc.description |
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’’. |
| dc.language |
eng |
| dc.publisher |
Springer Verlag |
| dc.relation |
MIECI/PN2004-2007/CTM2006-13583 |
| dc.relation |
MIECI/PN2004-2007/CTQ2006-14385 |
| dc.relation |
Reproducció del document publicat a https://doi.org/10.1007/s00214-009-0550-z |
| dc.relation |
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2009, vol. 123, núm. 1, p. 127-135 |
| dc.rights |
(c) Springer Verlag, 2009 |
| dc.rights |
info:eu-repo/semantics/restrictedAccess |
| dc.subject |
Macromolecular complexation |
| dc.subject |
Polyelectrolytic effect |
| dc.subject |
Specific binding |
| dc.subject |
Monte Carlo simulation |
| dc.title |
Ion binding to polyelectrolytes: Monte Carlo simulations versus classical mean field theories |
| dc.type |
article |
| dc.type |
publishedVersion |
