Abstract
Molecular modeling techniques were used to find an explanation for the observed adsorption behaviour of polyelectrolytes on CaF
2. The adsorption energies of polyacrylate (PA) and polymaleate (PM) on calcium fluoride (CaF
2) were calculated at different pH values. It was found that the adsorption energy becomes less negative at higher pH values, indicating that the surface concentration plateau value of the polyelectrolytes decreases with increasing pH. This finding is in agreement with the observations.