title: Glucose recovery from aqueous solutions by adsorption in metal-organic framework MIL-101: a molecular simulation study.
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 -NH2 or -CH3 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.
authors.affiliation: Department of Chemical and Biomolecular Engineering, National University of Singapore, 117576, Singapore.
authors.forename: Krishna M
authors.initials: KM
authors.lastname: Gupta
authors.affiliation: Department of Chemical and Biomolecular Engineering, National University of Singapore, 117576, Singapore.
authors.forename: Kang
authors.initials: K
authors.lastname: Zhang
authors.affiliation: Department of Chemical and Biomolecular Engineering, National University of Singapore, 117576, Singapore.
authors.forename: Jianwen
authors.initials: J
authors.lastname: Jiang