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- Title
Study on hexane adsorption in zeolite ITQ-29 by molecular simulation.
- Authors
Miguel Granato; Thijs Vlugt; AlÃrio Rodrigues
- Abstract
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.
- Subjects
ADSORPTION (Chemistry); HEXANE; ZEOLITES; ATMOSPHERIC temperature; INFRARED spectroscopy; MONTE Carlo method
- Publication
Adsorption, 2008, Vol 14, Issue 6, p763
- ISSN
0929-5607
- Publication type
Academic Journal
- DOI
10.1007/s10450-008-9140-y