Molecular dynamic simulation studies of adsorption and diffusion behaviors of methanol and ethanol through ZSM-5 zeolite

Abstract

Due to the importance of synthesis gas's entire conversion to methanol, the separation of methanol from unconverted synthesis gas is an industrial challenge. In this work, the influence of temperature, guest molecules concentrations (methanol and ethanol), and acid site density (Si/Al) of zeolites on the diffusion of methanol and ethanol, pure and binary mixture (80% methanol and 20% ethanol) in silicalite-1 and HZSM-5 (Si/Al = 47 and 23) were studied by using of the COMPASS force-field molecular dynamics method. Also, the adsorption of pure methanol and ethanol and binary mixture through these zeolites has been studied by using the Grand Canonical Monte Carlo (GCMC) method. The calculated adsorption rate and isosteric heat of adsorption for ethanol are lower and higher than methanol, respectively. The results of the binary mixture show that HZSM-5 (Si/Al = 23) has the lowest adsorption selectivity and most diffusion selectivity. The calculated diffusion coefficients of methanol and ethanol guest molecules decreased with rising guest molecule concentration and Si/Al-ratios. The effect of both agents was investigated by analysis of mean square displacement (MSD) and RDF diagram.

Keywords: Adsorption; Diffusion; GCMC; HZSM-5; Molecular dynamic simulation.