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

Allison N. Dickey; A. Özgür Yazaydin; Richard R. Willis; Randall Q. Snurr

doi:10.1002/cjce.20700

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

Allison N. Dickey, A. Özgür Yazaydin, Richard R. Willis, Randall Q. Snurr^*

^*Corresponding author for this work

Chemical and Biological Engineering

Research output: Contribution to journal › Article › peer-review

46 Scopus citations

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.

Original language	English (US)
Pages (from-to)	825-832
Number of pages	8
Journal	Canadian Journal of Chemical Engineering
Volume	90
Issue number	4
DOIs	https://doi.org/10.1002/cjce.20700
State	Published - Aug 2012

Keywords

Adsorption
Carbon dioxide
Metal-organic framework
Selectivity

ASJC Scopus subject areas

General Chemical Engineering

Access to Document

10.1002/cjce.20700

Cite this

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

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.",

keywords = "Adsorption, Carbon dioxide, Metal-organic framework, Selectivity",

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AU - Yazaydin, A. Özgür

AU - Willis, Richard R.

AU - Snurr, Randall Q.

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AB - 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.

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