Journal
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
Volume 14, Issue 6, Pages 763-770Publisher
SPRINGER
DOI: 10.1007/s10450-008-9140-y
Keywords
Molecular simulation; Adsorption; Monte Carlo; Zeolite ITQ-29; Hexane
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Funding
- Fundacao para a Ciencia e a Tecnologia (FCT) [SFRH-BD-16449/2004]
- Netherlands Organization for Scientific Research (NWO-CW)
- Fundação para a Ciência e a Tecnologia [SFRH/BD/16449/2004] Funding Source: FCT
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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 (mu 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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