Screening CO 2/N 2 selectivity in metal-organic frameworks using Monte Carlo simulations and ideal adsorbed solution theory

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Abstract

Selective adsorption of CO 2 over N 2 is important in the design and selection of adsorbents such as metal-organic frameworks (MOFs) for CO 2 capture and sequestration. In this work, single-component and mixture adsorption isotherms were calculated in MOFs using grand canonical Monte Carlo (GCMC) simulations at conditions relevant for CO 2 capture from flue gas. Mixture results predicted from single-component isotherms plus ideal adsorbed solution theory (IAST) agree well with those calculated from full GCMC mixture simulations. This suggests that IAST can be used for preliminary screening of MOFs for CO 2 capture as an alternative to more time-consuming mixture simulations or experiments. © 2011 Canadian Society for Chemical Engineering.

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Dickey, A. N., Yazaydin, A. Ö., Willis, R. R., & Snurr, R. Q. (2012). Screening CO 2/N 2 selectivity in metal-organic frameworks using Monte Carlo simulations and ideal adsorbed solution theory. Canadian Journal of Chemical Engineering, 90(4), 825–832. https://doi.org/10.1002/cjce.20700

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