Biofuel purification by pervaporation and vapor permeation in metal-organic frameworks: A computational study

Nalaparaju, A., Zhao, X. S. and Jiang, J. W. (2011) Biofuel purification by pervaporation and vapor permeation in metal-organic frameworks: A computational study. Energy and Environmental Science, 4 6: 2107-2116. doi:10.1039/c0ee00630k


Author Nalaparaju, A.
Zhao, X. S.
Jiang, J. W.
Title Biofuel purification by pervaporation and vapor permeation in metal-organic frameworks: A computational study
Journal name Energy and Environmental Science   Check publisher's open access policy
ISSN 1754-5692
1754-5706
Publication date 2011-06
Sub-type Article (original research)
DOI 10.1039/c0ee00630k
Open Access Status Not Open Access
Volume 4
Issue 6
Start page 2107
End page 2116
Total pages 10
Place of publication Cambridge, England, U.K.
Publisher Royal Society of Chemistry
Collection year 2012
Language eng
Formatted abstract
We report a computational study for the purification of biofuel (water-ethanol mixtures) in two metal-organic frameworks (MOFs), hydrophilic Na-rho-ZMOF and hydrophobic Zn 4O(bdc)(bpz) 2 at both pervaporation (PV) and vapor permeation (VP) conditions. In Na-rho-ZMOF, water is preferentially adsorbed over ethanol due to its strong interaction with nonframework Na + ions and ionic framework, and the adsorption selectivity of water-ethanol is higher at a lower composition of water. With increasing water composition, water diffusivity in Na-rho-ZMOF increases but ethanol diffusivity decreases, and the diffusion selectivity of water-ethanol increases. In contrast, ethanol is adsorbed more in Zn 4O(bdc)(bpz) 2 as attributed to the favorable interaction with methyl groups on the pore surface, and ethanol-water adsorption selectivity is higher at a lower composition of ethanol. With increasing water composition, the diffusivities of water and ethanol in Zn 4O(bdc)(bpz) 2 increase and the diffusion selectivity of ethanol-water decreases slightly. The permselectivities in the two MOFs at both PV and VP conditions are largely determined by the adsorption selectivities. The maximum achievable permselectivity in Na-rho-ZMOF is approximately 12 at VP condition, and Na-rho-ZMOF is preferable to remove a small fraction of water from water-ethanol mixtures and enrich ethanol at the feed side. The maximum permselectivity in Zn 4O(bdc)(bpz) 2 is about 75 at PV condition, and Zn 4O(bdc)(bpz) 2 is promising to extract a small fraction of ethanol and enrich ethanol at the permeate side. This study presents microscopic insights into the separation of water-ethanol mixtures in hydrophilic and hydrophobic MOFs at both PV and VP conditions, and provides atomistic guidelines toward the selection of an appropriate MOF and operating condition for biofuel purification
Keyword Zeolitic Imidazolate Frameworks
Molecular-Dynamics Simulations
Ethanol-Water Mixture
Selective Adsorption
Xylene Isomers
Separation
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status Non-UQ
Additional Notes First published on the web 15 Mar 2011

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Chemical Engineering Publications
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