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

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 ( μ 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.