Please use this identifier to cite or link to this item: https://doi.org/10.1039/c4cp00739e
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. https://doi.org/10.1039/c4cp00739e
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
URI: http://scholarbank.nus.edu.sg/handle/10635/88585
ISSN: 14639076
DOI: 10.1039/c4cp00739e
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
There are no files associated with this item.

SCOPUSTM   
Citations

22
checked on Sep 17, 2018

WEB OF SCIENCETM
Citations

22
checked on Sep 5, 2018

Page view(s)

57
checked on Jun 29, 2018

Google ScholarTM

Check

Altmetric


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