Selective adsorption of volatile organic compounds in micropore aluminum methylphosphonate-alpha: A combined molecular simulation-experimental approach
authors Herdes, C; Valente, A; Lin, Z; Rocha, J; Coutinho, JAP; Medina, F; Vega, LF
nationality International
journal LANGMUIR
keywords ALMEPO-BETA; UNIDIMENSIONAL CHANNELS; OLEFIN ADSORPTION; CRYSTAL-STRUCTURE; NMR-SPECTROSCOPY; PI-COMPLEXATION; TRANSFORMATION; SEPARATIONS; DIFFRACTION; MIXTURES
abstract Results concerning the adsorption capacity of aluminum methylphosphonate polymorph alpha (AlMePO-alpha) for pure ethyl chloride and vinyl chloride by measured individual adsorption isotherms of these pure compounds are presented and discussed here. The experimental data supports the idea of using these materials as selective adsorbents for separating these compounds in mixtures. To explore this possibility further, we have performed grand canonical Monte Carlo simulations using a recently proposed molecular simulation framework for gas adsorption on AlMePO, and the results are presented here. The molecular model of the material was used in a purely transferable manner from a previous work (Herdes, C.; Lin, Z.; Valente, A.; Coutinho, J. A. P.; Vega, L. F. Langmuir 2006, 22, 3097). Regarding the molecular model of the fluids, an existing model for ethyl chloride was improved to capture the experimental dipole value better; an equivalent force field for the vinyl chloride molecule was also developed for simulation purposes. Simulations of the pure compounds were found to be in excellent agreement with the measured experimental data at the three studied temperatures. Simulations were also carried out in a purely predictive manner as a tool to find the optimal conditions for the selective adsorption of these compounds prior experimental measurements are carried out. The influence of the temperature and the bulk composition on the adsorption selectivity was also investigated. Results support the use of AlMePO-alpha as an appropriate adsorbent for the purification process of vinyl chloride, upholding the selective adsorption of ethyl chloride.
publisher AMER CHEMICAL SOC
issn 0743-7463
year published 2007
volume 23
issue 13
beginning page 7299
ending page 7305
digital object identifier (doi) 10.1021/la063518a
web of science category Chemistry, Multidisciplinary; Chemistry, Physical; Materials Science, Multidisciplinary
subject category Chemistry; Materials Science
unique article identifier WOS:000247145300061
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journal impact factor 3.557
5 year journal impact factor 3.702
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