ABSTRACT
In the present research study, we make an attempt to understand the physical adsorption of mercuric chloride in zeolite NaX and activated carbon through Monte Carlo simulations in the temperature range of 400–500 K. In particular, we consider zeolite NaX with spherical cavities and sodium cations, as well as activated carbon with slit carbon pores and hydroxyl, carboxyl, and carbonyl sites. The capacity and affinity of zeolite NaX are compared with activated carbon with different acid sites by explicitly assessing the impact on mercuric chloride adsorption of a range of magnitudes of the electrostatic interactions considered, namely charge–induced dipole and charge–quadrupole interactions, as well as dispersion interactions.
