NDLI: Molecular simulations for adsorption and separation of natural gas in IRMOF-1 and Cu-BTC metal-organic frameworks

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Martín-Calvo, Ana García-Pérez, Elena Manuel Castillo, Juan Calero, Sofia
Description	Country affiliation: Spain Author Affiliation: Martín-Calvo A ( Department of Physical, Chemical, and Natural Systems, University Pablo de Olavide, Ctra. Utrera km. 1., 41013 Seville, Spain.)
Abstract	We use Monte Carlo simulations to study the adsorption and separation of the natural gas components in IRMOF-1 and Cu-BTC metal–organic frameworks. We computed the adsorption isotherms of pure components, binary, and five-component mixtures analyzing the siting of the molecules in the structure for the different loadings. The bulk compositions studied for the mixtures were 50 : 50 and 90 : 10 for $CH_{4}–CO_{2},$ 90 : 10 for $N_{2}–CO_{2},$ and 95 : 2.0 : 1.5 : 1.0 : 0.5 for the $CH_{4}–C_{2}H_{6}–N_{2}–CO_{2}–C_{3}H_{8}$ mixture. We choose this composition because it is similar to an average sample of natural gas. Our simulations show that $CO_{2}$ is preferentially adsorbed over propane , ethane , methane and $N_{2}$ in the complete pressure range under study. Longer alkanes are favored over shorter alkanes and the lowest adsorption corresponds to $N_{2}.$ Though IRMOF-1 has a significantly higher adsorption capacity than Cu-BTC, the adsorption selectivity of $CO_{2}$ over $CH_{4}$ and $N_{2}$ is found to be higher in the latter, proving that the separation efficiency is largely affected by the shape, the atomic composition and the type of linkers of the structure.
File Format	HTM / HTML
ISSN	14639076
Issue Number	47
Journal	Physical Chemistry Chemical Physics
Volume Number	10
e-ISSN	14639084
Language	English
Publisher	Royal Society of Chemistry
Publisher Date	2008-12-21
Publisher Place	Great Britain (UK)
Access Restriction	Subscribed
Subject Keyword	Discipline Physics Discipline Biophysics Discipline Chemistry
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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