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http://hdl.handle.net/10773/17658
Title: | Understanding Gas Adsorption Selectivity in IRMOF-8 Using Molecular Simulation |
Author: | Pillai, Renjith S Pinto, Moises L Pires, Joao Jorge, Miguel Gomes, Jose R B |
Keywords: | Ethane/ethylene separation Carbon dioxide/methane separation Interpenetrated Metal−organic frameworks Grand canonical Monte Carlo Gas adsorption |
Issue Date: | 2015 |
Publisher: | ACS Publications |
Abstract: | Grand canonical Monte Carlo simulations were used to explore the adsorption behavior of methane, ethane, ethylene, and carbon dioxide in isoreticular metal–organic frameworks, IRMOF-1, noninterpenetrated IRMOF-8, and interpenetrated IRMOF-8. The simulated isotherms are compared with experimentally measured isotherms, when available, and a good agreement is observed. In the case of IRMOF-8, the agreement is much better for the interpenetrated model than for the noninterpenetrated model, suggesting that the experimental data was obtained on an essentially interpenetrated structure. Simulations show that carbon dioxide is preferentially adsorbed over methane, and a selective adsorption at low pressures of ethane over ethylene, especially in the case of IRMOF-8, confirm recent experimental results. Analysis of simulation results on both the interpenetrated and the noninterpenetrated structures shows that interpenetration is responsible for the higher adsorbed amounts of ethane at low pressures (<100 kPa) and ... |
Peer review: | yes |
URI: | http://hdl.handle.net/10773/17658 |
DOI: | 10.1021/am506793b |
ISSN: | 1944-8252 |
Appears in Collections: | CICECO - Artigos |
Files in This Item:
File | Description | Size | Format | |
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Understanding Gas Adsorption Selectivity in IRMOF-8 Using Molecular Simulation_10.1021am506793b.pdf | 2.82 MB | Adobe PDF |
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