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

Abstract Adsorption isotherms and isosteric heat of ad-sorption of n-hexane in zeolite ITQ-29 were simulated us-ing the Configurational Bias Monte Carlo (CBMC) tech-nique in the grand-canonical (μV T) ensemble and com-pared with experimental results published by Gribov et al. and obtained by IR spectroscopy where the fractional load-ings of n-hexane in ITQ-29 are presented in units from in-tegral 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 ex-perimental results. The simulations were performed using a united atom force field. In addition, we calculated equilib-rium 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