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 for the interesting selectivity for ethane in ethane/ethylene binary mixtures. Van der Waals interactions seem to be enhanced in the interpenetrated structure, favoring ethane adsorption. This indicates that interpenetrated MOF structures may be of interest for the separation of small gas molecules.
keywords
METAL-ORGANIC FRAMEWORKS; UNITED-ATOM DESCRIPTION; MONTE-CARLO-SIMULATION; CARBON-DIOXIDE; TRANSFERABLE POTENTIALS; PHASE-EQUILIBRIA; METHANE STORAGE; LANDFILL GAS; SEPARATION; CO2
subject category
Science & Technology - Other Topics; Materials Science
authors
Pillai, RS; Pinto, ML; Pires, J; Jorge, M; Gomes, JRB
our authors
José R. B. Gomes
Principal Researcher
Moisés Luzia Pinto
Research Assistant
Renjith S. Pillai
Post-doc Fellowshipacknowledgements
This work was supported by Fundacao para a Ciencia e a Tecnologia (FCT), FEDER, QREN, Programa Operacional Tematico Factores de Competitividade (COMPETE), Programa Investigador FCT, and projects with references FCOMP-01-0124-FEDER-037271, PEst-C/CTM/LA0011/2013, PEst-OE/QUI/UI0612/2013, and IF/00993/2012/CP0172/CT0013. R.S.P. gratefully thanks FCT for the postdoctoral fellowship with reference SFRH/BPD/70283/2010.