Simulations of the Titration of Linear Polyelectrolytes with Explicit Simple Ions: Comparisons with Screened Coulomb Models and Experiments
Monte Carlo simulations of linear, weak polyacids and explicit simple ions have been performed in a spherical cell model to study the shift in the apparent dissociation constant. The simulations are performed in a canonical ensemble with the apparent dissociation constant calculated in a procedure based on Widom’s particle-insertion method. The effects of model parameters are discussed, for exampl
