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In the present research study, we present the development of a model for predicting the adsorption of binary mixtures of nonpolar molecules, as well as polar molecules, based on density functional theory with mean-field approximation in narrow slit-pores. The first system under consideration is comprised of a binary mixture of nonpolar molecules, modeled by considering intermolecular dispersion forces, whereas the second system comprised of a binary mixture of polar molecules is modeled by considering orientation averaged electrostatic interactions, namely dipole-dipole and dipole-induced dipole interactions as well as dispersion interactions. An explicit equation for the Helmholtz free energy of the pore phase binary fluid mixture is derived. The proposed model is used to simulate the selective sorption of ethane from an ethane-methane mixture and water from a methanol-water mixture in the slit-pore. The simulated results are interpreted by studying the relative contributions of fluid-wall and fluid-fluid interactions. Finally, simulation results obtained are compared with the results of existing models and molecular simulations in the literature.

Environmental context. The Clean Air Act amendments of 1990 identified mercury and associated compounds as hazardous air pollutants of particular concern to human health and the environment. Coal-fired power plants and municipal solid waste incinerators are significant sources of mercury-containing emissions. Adsorption represents a common technique used to alleviate mercury contamination. The present study uses molecular simulations to study the correlation between key surface characteristics of the adsorbent and its mercury capturing ability with a view to the selection and design of novel adsorbents. Abstract. In the present study, Monte Carlo simulations were used to model the physical adsorption of oxidised mercury (mercuric chloride) by zeolite NaX and activated carbon in the temperature range of 400–500 K. In particular, we considered zeolite NaX with spherical cavities and sodium cations, as well as activated carbon with slit carbon pores and hydroxyl, carboxyl and carbonyl sites, and layers of calcium hydroxide. The adsorption capacity and affinity of zeolite NaX were compared with those displayed by activated carbon with different acid sites and calcium hydroxide by assessing the impact on mercuric chloride adsorption within a practical range of magnitudes of the electrostatic interactions considered, namely charge-induced dipole and charge-quadrupole interactions, as well as dispersion interactions.

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