Please use this identifier to cite or link to this item:
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
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
DOI: 10.1021/am506793b
ISSN: 1944-8252
Appears in Collections:CICECO - Artigos

Files in This Item:
File Description SizeFormat 
Understanding Gas Adsorption Selectivity in IRMOF-8 Using Molecular Simulation_10.1021am506793b.pdf2.82 MBAdobe PDFrestrictedAccess

Formato BibTex MendeleyEndnote Degois 

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.