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Title: Biofuel purification in zeolitic imidazolate frameworks: The significant role of functional groups
Authors: Zhang, K.
Nalaparaju, A.
Chen, Y.
Jiang, J. 
Issue Date: 28-May-2014
Citation: Zhang, K., Nalaparaju, A., Chen, Y., Jiang, J. (2014-05-28). Biofuel purification in zeolitic imidazolate frameworks: The significant role of functional groups. Physical Chemistry Chemical Physics 16 (20) : 9643-9655. ScholarBank@NUS Repository.
Abstract: A molecular simulation study is reported for biofuel purification in six zeolitic imidazolate frameworks (ZIF-8, -25, -71, -90, -96 and -97) with different functional groups. For pure ethanol and water, the predicted adsorption isotherms agree fairly well with experimental data. Hydrogen bonding has an important effect on the adsorption of ethanol and water. In hydrophilic ZIFs (ZIF-90, -96 and -97) with polar groups, adsorption capacities are higher than in hydrophobic counterparts (ZIF-8, -25 and -71). The atomic charges in symmetrically functionalized ZIF-8, -25, and -71 are found to have an indiscernible effect on adsorption, in remarkable contrast to asymmetrically functionalized ZIF-90, -96 and -97. For ethanol-water mixtures representing the biofuel, the selectivity of ethanol-water drops with increasing ethanol in mixtures. It is revealed that the selectivity is determined primarily by framework hydrophobicity as well as the cage size. Among the six ZIFs, ZIF-8 exhibits the highest selectivity. This simulation study provides a microscopic insight into the adsorption of ethanol and water in various ZIFs, reveals the significant role of functional groups in governing biofuel purification, and would facilitate the development of new nanoporous materials for high-efficacy liquid separation. © 2014 The Partner Organisations.
Source Title: Physical Chemistry Chemical Physics
ISSN: 14639076
DOI: 10.1039/c4cp00739e
Appears in Collections:Staff Publications

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