Monte Carlo program for simulation of titration of weak polyelectrolytes.
It is used the semi-grand canonical Monte Carlo ensemble to simulate the effect of pH and ionic strenght conditions.
The program use a model which a minimum set of parameters to describe any polyelectrolyte: number of monomers, separation, internal angle rotation, bond stretching, bond bending, and proton binding.
The model used for polyelectrolytes is based on the site binding rotational isomeric state (SBRIS) model.
The simulations simultaneously provide both conformational and protonation properties.
Authors: Pablo M. Blanco, Sergio Madurga, Francesc Mas and Josep L. Garcés
References: 1)Macromolecules 2019, 52, 8017−8031 2)Phys.Chem.Chem.Phys., 2014, 16,4626.