Please use this identifier to cite or link to this item: https://doi.org/10.1038/srep12821
Title: Glucose recovery from aqueous solutions by adsorption in metal-organic framework MIL-101: A molecular simulation study
Authors: Gupta, K.M 
Zhang, K 
Jiang, J 
Issue Date: 2015
Publisher: Nature Publishing Group
Citation: Gupta, K.M, Zhang, K, Jiang, J (2015). Glucose recovery from aqueous solutions by adsorption in metal-organic framework MIL-101: A molecular simulation study. Scientific Reports 5 : 12821. ScholarBank@NUS Repository. https://doi.org/10.1038/srep12821
Abstract: A molecular simulation study is reported on glucose recovery from aqueous solutions by adsorption in metal-organic framework MIL-101. The F atom of MIL-101 is identified to be the most favorable adsorption site. Among three MIL-101-X (X = H, NH2 or CH3), the parent MIL-101 exhibits the highest adsorption capacity and recovery efficacy. Upon functionalization by -NH 2 or -CH 3 group, the steric hindrance in MIL-101 increases; consequently, the interactions between glucose and framework become less attractive, thus reducing the capacity and mobility of glucose. The presence of ionic liquid, 1-ethyl-3-methyl-imidazolium acetate, as an impurity reduces the strength of hydrogen-bonding between glucose and MIL-101, and leads to lower capacity and mobility. Upon adding anti-solvent (ethanol or acetone), a similar adverse effect is observed. The simulation study provides useful structural and dynamic properties of glucose in MIL-101, and it suggests that MIL-101 might be a potential candidate for glucose recovery.
Source Title: Scientific Reports
URI: https://scholarbank.nus.edu.sg/handle/10635/175495
ISSN: 20452322
DOI: 10.1038/srep12821
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