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.

• Periodical: Advanced Materials Research (Volume 773)
• Pages: 566-571
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.773.566
• Online since: September 2013
• Authors: Wen Zhuo Li, Ding Jia Xu, Song Zhang, Jian Long Wang
• Keywords: Grand Canonical Ensemble, Grid Model, Linear Alkanes, Monte-Carlo Simulation, Pillared Layered Materials

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