Please use this identifier to cite or link to this item: https://doi.org/10.1039/c0ee00630k
Title: Biofuel purification by pervaporation and vapor permeation in metal-organic frameworks: A computational study
Authors: Nalaparaju, A.
Zhao, X.S. 
Jiang, J.W. 
Issue Date: Jun-2011
Citation: Nalaparaju, A., Zhao, X.S., Jiang, J.W. (2011-06). Biofuel purification by pervaporation and vapor permeation in metal-organic frameworks: A computational study. Energy and Environmental Science 4 (6) : 2107-2116. ScholarBank@NUS Repository. https://doi.org/10.1039/c0ee00630k
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 Zn4O(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 Zn4O(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 Zn4O(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 Zn4O(bdc)(bpz)2 is about 75 at PV condition, and Zn4O(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. © 2011 The Royal Society of Chemistry.
Source Title: Energy and Environmental Science
URI: http://scholarbank.nus.edu.sg/handle/10635/88584
ISSN: 17545692
DOI: 10.1039/c0ee00630k
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