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

Miguel Granato; Thijs Vlugt; Alírio Rodrigues

Abstract  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.

ADSORPTION (Chemistry); HEXANE; ZEOLITES; ATMOSPHERIC temperature; INFRARED spectroscopy; MONTE Carlo method

Adsorption, 2008, Vol 14, Issue 6, p763

0929-5607

Academic Journal

10.1007/s10450-008-9140-y