Please use this identifier to cite or link to this item: https://doi.org/10.1021/jp409869c
Title: Adsorption of C1-C4 alcohols in zeolitic imidazolate framework-8: Effects of force fields, atomic charges, and framework flexibility
Authors: Zhang, K.
Zhang, L.
Jiang, J. 
Issue Date: 5-Dec-2013
Citation: Zhang, K., Zhang, L., Jiang, J. (2013-12-05). Adsorption of C1-C4 alcohols in zeolitic imidazolate framework-8: Effects of force fields, atomic charges, and framework flexibility. Journal of Physical Chemistry C 117 (48) : 25628-25635. ScholarBank@NUS Repository. https://doi.org/10.1021/jp409869c
Abstract: A molecular simulation study is reported for the adsorption of normal alcohols (methanol, ethanol, propanol, and butanol) in zeolitic imidazolate framework-8 (ZIF-8). The effects of force fields, atomic charges, and framework flexibility are systematically examined and compared with experimental data. Among three force fields (UFF, AMBER, and DREIDING), DREIDING has the best agreement with experiment. The atomic charges and framework flexibility are found to have negligible effects. The four alcohols exhibit S-shaped isotherms without hysteresis loop, as attributed to adsorption at different preferential sites. At a low pressure, cluster formation is observed near the organic linker (2-methylimidazolate) in ZIF-8; with increasing pressure, cage-filling occurs in the large sodalite cage. The interaction between alcohol and ZIF-8 framework is enhanced as the chain length of alcohol increases; thus, the isosteric heat of adsorption rises with chain length. The simulation study provides microscopic insight into alcohol adsorption in ZIF-8, which is useful for quantitative understanding of adsorption mechanism in other ZIFs and nanoporous materials. © 2013 American Chemical Society.
Source Title: Journal of Physical Chemistry C
URI: http://scholarbank.nus.edu.sg/handle/10635/88505
ISSN: 19327447
DOI: 10.1021/jp409869c
Appears in Collections:Staff Publications

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

SCOPUSTM   
Citations

37
checked on Nov 10, 2018

WEB OF SCIENCETM
Citations

37
checked on Oct 16, 2018

Page view(s)

51
checked on Nov 2, 2018

Google ScholarTM

Check

Altmetric


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