2008
DOI: 10.1039/b807470d
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Molecular simulations for adsorption and separation of natural gas in IRMOF-1 and Cu-BTC metal-organic frameworks

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 CH4-CO2, 90 : 10 for N2-CO2, and 95 : 2.0 : 1.5 : 1.0 : 0.5 for the CH4-C2H6-N2-CO2-C3H8 mixture. We choose this co… Show more

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Cited by 107 publications
(112 citation statements)
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“…The accessibility of these sites has been proven both experimentally [30] and based on simulations [31][32][33]. Consequently, Cu-BTC has been used in some catalytic applications up to now.…”
Section: Introductionmentioning
confidence: 99%
“…The accessibility of these sites has been proven both experimentally [30] and based on simulations [31][32][33]. Consequently, Cu-BTC has been used in some catalytic applications up to now.…”
Section: Introductionmentioning
confidence: 99%
“…Molecular adsorption plays an important role in many applications, such as catalysis [1][2][3], molecular sensing [4,5], photovoltaics [6,7], and chemical separation [8,9]. The adsorption process typically involves changes in the physical or chemical properties of the adsorbed molecule and the adsorbing surface.…”
Section: Introductionmentioning
confidence: 99%
“…Several experimental and theoretical papers (using molecular dynamics (MD)) were published on the adsorption and separation of natural gases and benzene in IRMOF-1 [29][30][31][32][33][34]. The simulations show that CO 2 is preferentially adsorbed over propane, ethane, methane and N 2 in the complete pressure range [29].…”
Section: Introductionmentioning
confidence: 97%