Computer simulation of adsorption of CCl4 in activated carbon and layered pillared materials at ambient temperature

Abstract

The grand canonical Monte Carlo (GCMC) method is used to simulate adsorption recovery of CCl₄ in activated carbon and layered pillared material at ambient temperature, T = 300 K. In the simulation, the activated carbon is modeled as a slit pore. CCl₄ is described as a spherical Lennard-Jones molecule, and Steele's 10–4–3 potential is used to represent the interaction between a CCl₄ molecule and a solid carbon wall. For the layered pillared pore, the site–site interaction is used to calculate the interaction between CCl₄ and the pillars. In addition, an effective model is proposed by introducing the binary interaction parameters k_fw to the ideal layered pillared pore model. The adsorption isotherms, local density profiles and snapshots of CCl₄ in slit and layered pillared pores with pore widths H = 1.70 and 2.38 nm at temperature T = 300 K are obtained. Capillary condensation of CCl₄ arises at a width of 2.38 nm for both pores. However, the layered pillared pore gives higher uptake, and the capillary condensation transition takes place at lower pressure, compared with the slit pore of the same width, 2.38 nm.