Monte Carlo Simulation of Adsorption Isotherms of Pure C5-C7 Linear Alkanes in Pillared Layered Materials

Abstract

The adsorption equilibria of pure linear alkanes, involving n-pentane, n-hexane, and n-heptane in pillared layered materials are simulated using configurational-bias Monte Carlo (CBMC) techniques in grand canonical ensemble. In the CBMC simulation, pillared layered pores are modelled by a uniform distribution of pillars between two solid layered walls with a given size of interlayer gallery. And a grid model is employed here to calculate the interaction between fluid molecules and two layered boards. Our simulation results are in a good agreement with the reported experimental data on the adsorption of nitrogen at 77 K, indicating that the grid model used in this work is effective. Then, a series of CBMC simulations of the adsorption isotherms of pure n-pentane, n-hexane, and n-heptane in pillared layered pores with three different porosities ψ = 0.98, 0.94 and 0.87, and three pore widths H = 1.02, 1.70 and 2.38 nm at temperature T = 300 K has been carried out.