Ion binding to polyelectrolytes: Monte Carlo simulations versus classical mean field theories
Vilaseca i Font, Eudald
Mas i Pujadas, Francesc
MetadataShow full item record
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.
Is part ofTheoretical Chemistry Accounts: Theory, Computation, and Modeling, 2009, vol. 123, núm. 1, p. 127-135
Showing items related by title, author, creator and subject.
Competitive Cd2+/H+ complexation to polyacrylic acid described by the stepwise and intrinsic stability constants Calin, David; Companys Ferran, Encarnació; Galceran i Nogués, Josep; Garcés, Josep Lluís; Mas i Pujadas, Francesc; Rey Castro, Carlos; Salvador, José; Puy Llorens, Jaume (American Chemical Society, 2008)Stepwise constants can be used to describe competitive proton and metal binding to macromolecules with a large number of sites. With the aim of accessing information on the microscopic binding model, we report an expression ...
Competitive Ion Complexation to Polyelectrolytes: Determination of the Stepwise Stability Constants. The Ca2+/H+/Polyacrylate System Calin, David; Companys Ferran, Encarnació; Galceran i Nogués, Josep; Garcés, Josep Lluís; Mas i Pujadas, Francesc; Rey Castro, Carlos; Salvador, José; Puy Llorens, Jaume (American Chemical Society, 2007)This work presents a new methodology aimed at obtaining the stepwise stability constants corresponding to the binding of ions (or other small molecules) to macromolecular ligands having a large number of sites. For complexing ...
Voltammetric currents for any ligand-to-metal concentration ratio in fully labile metal-macromolecular complexation. Easy computations, analytical properties of the currents and graphical method to estimate the stability constant Galceran i Nogués, Josep; Cecilia Averós, Joan; Salvador, José; Monné Esquerda, Josep; Torrent, Marià; Companys Ferran, Encarnació; Puy Llorens, Jaume; Garcés, Josep Lluís; Mas i Pujadas, Francesc (Elsevier, 1999)In order to enable a wider use of voltammetric methods in speciation analysis, it is convenient not to be restricted by ligand excess conditions. This work assumes labile ideal complexation of a metal ion by a ligand, ...