Molecular simulation of adsorption and separation of mixtures of short linear alkanes in pillared layered materials at ambient temperature

Abstract

Grand canonical Monte Carlo and configurational-bias Monte Carlo techniques are carried out to simulate the adsorption of ternary and quaternary mixtures of short linear alkanes, involving methane, ethane, propane, and n-butane, in pillared layered materials at ambient temperature, T = 300 K . In the simulation, a pillared layered pore is modeled by a uniform distribution of pillars between two layered walls built by making two separate talc lamellas parallel each other with a given size of interlayer distance. The interaction between fluid molecules and two layered walls is measured by storing potentials calculated in advance at a series of grid points. The interaction between fluid molecules and pillars is also calculated by a site-to-site method. The potential model proposed in this work is proved to be effective because of the simulation result being good agreement with the experimental data for the adsorption of nitrogen at 77 K. Then, the adsorption isotherms of mixtures of short linear alkanes in pillared layered pores with three different porosities ψ = 0.98 , 0.93 and 0.85, and three pore widths H = 1.02 , 1.70 and 2.38 nm at 300 K are obtained by taking advantage of the model. The simulation results tell us that the longer chain component is preferentially adsorbed at low pressures, and its adsorption increases and then decreases as the pressure increases while the shorter chain component is still adsorbed at high pressures. Moreover, the sorption selectivity of pillared layered materials for the longest chain component in alkane mixtures increases as the mole fraction of methane in the gas phase increases. The selectivity of pillared layered materials for the longest chain component in alkane mixtures also increases as the pore width decreases and the porosity increases.