Showing items related by title, author, creator and subject.

• 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 (Springer Verlag, 2009)

  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 ...

• A semi-grand canonical Monte Carlo simulation model for ion binding to ionizable surfaces: Proton binding of carboxylated latex particles as a case study 

  Madurga, Sergio; Rey Castro, Carlos; Pastor, Isabel; Vilaseca i Font, Eudald; David, Calin; Garcés, Josep Lluís; Puy Llorens, Jaume; Mas i Pujadas, Francesc (American Institute of Physics, 2011)

  In this paper, we present a computer simulation study of the ion binding process at an ionizable surface using a semi-grand canonical Monte Carlo method that models the surface as a discrete distribution of charged and ...

• 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 ...