Study on hexane adsorption in zeolite ITQ-29 by molecular simulation

摘要

Adsorption isotherms and isosteric heat of adsorption of n-hexane in zeolite ITQ-29 were simulated using the Configurational Bias Monte Carlo(CBMC)technique in the grand-canonical(mu VT)ensemble and compared with experimental results published by Gribov et al.and obtained by IR spectroscopy where the fractional loadings of n-hexane in ITQ-29 are presented in units from integral intensities of the absorption bands [u.a.].In this work we present the simulation loadings of n-hexane in ITQ-29 converted to fractional coverages and compared to the experimental results.The simulations were performed using a united atom force field.In addition,we calculated equilibrium adsorption isotherms of ethane and propane in ITQ-29 in excellent agreement with published experiments.This force field successfully reproduces adsorption properties of linear alkanes in cation-free LTA zeolite and is suitable for fast and accurate adsorption data predictions.