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

Journal article (2008)
Department
Process and Energy (Mechanical, Maritime and Materials Engineering) (TU Delft)
Copyright: © 2008 Granato, M.A.; Vlugt, T.J.H.; Rodrigues, A.E.
Monte Carlo Adsorption Molecular simulation Zeolite ITQ-29 Hexane
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Published Date

12-09-2008

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Source:

Adsorption, 14 (6)

ISSN:

1572-8757

Faculty

Mechanical, Maritime and Materials Engineering

Department

Process and Energy

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 (? 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.

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