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

• Type: Article in International Scientific Journal
• Date: 2008

Authors

Miguel A. Granato (Author) Other; Vlugt, TJH (Author) Other; Alírio Rodrigues (Author) FEUP

Journal

Title: ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY

Vol. 14 No. 6

Pages: 763-770

ISSN: 0929-5607

Publisher: Springer

Indexing

ISI Proceedings

ISI Web of Knowledge - 3 Citations

Scopus - 4 Citations

COMPENDEX

INSPEC

Scientific classification

FOS: Engineering and technology

CORDIS: Technological sciences > Engineering > Chemical engineering

Other information

Authenticus ID: P-003-TA3

DOI: 10.1007/s10450-008-9140-y

Abstract (EN): 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 8