(250e) Study on Hexane Adsorption in Zeolite Itq-29 by Molecular Simulation

Adsorption isotherms and isosteric heat of adsorption of hexane in Zeolite ITQ-29 were simulated using the Configurational Bias Monte Carlo technique in the grand-canonical (μVT) ensemble and compared with results published by Gribov, Sastre and Corma (J. Phys. Chem. B., 109, 23794-23803. 2005) which reports studies on hexane adsorption in zeolite ITQ-29, by IR spectroscopy. The fractional loadings of 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 hexane in ITQ-29 converted to fractional coverages and compared to the experimental results. The simulations were performed using a united atom force field that explicitly distinguishes silicon and aluminum atoms through the different types of oxygen framework atoms. Our simulation results are in good agreement with the experiments, although an overestimation of the adsorption capacities has been found in the lowest pressure region.