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Glucose recovery from aqueous solutions by adsorption in metal-organic framework MIL-101: a molecular simulation study.

Gupta KM, Zhang K, Jiang J - Sci Rep (2015)

Bottom Line: 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.

View Article: PubMed Central - PubMed

Affiliation: Department of Chemical and Biomolecular Engineering, National University of Singapore, 117576, Singapore.

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.

No MeSH data available.


Related in: MedlinePlus

(a) Radial distribution functions between the Hg atom of glucose and the F atom of MIL-101 (b) Mean-squared displacements of glucose in glucose/water/MIL-101 system in the absence and presence of [C2mim][Ac].
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f6: (a) Radial distribution functions between the Hg atom of glucose and the F atom of MIL-101 (b) Mean-squared displacements of glucose in glucose/water/MIL-101 system in the absence and presence of [C2mim][Ac].

Mentions: Figure 6a shows the g(r) between glucose and the F atom of MIL-101 in glucose/water/MIL-101 system. In the absence and presence of [C2mim][Ac], the peak position is identical. However, the peak height drops with IL in the system due to the reduction in adsorption capacity. This reduction can also be evidenced by the H-bonding. As listed in Table 1, the number of H-bonds formed between glucose and MIL-101 is 58.3 in the absence of IL, but reduced to 40.9 in the presence of IL. Furthermore, as shown in Fig. 6b, the mobility of glucose in MIL-101 is reduced in the presence of IL. Since IL is co-adsorbed into MIL-101, the free volume available for glucose to move is less and results in lower mobility. Thus, the presence of IL in aqueous solution has an adverse effect on glucose recovery in MIL-101. In a recent experimental study, however, Prausnitz and coworkers found that glucose uptake in zeolites was increased by [C2mim][Ac]17. The reason for such a promoting effect was because no IL was adsorbed into microporous zeolites, unlike the situation here, IL is adsorbed into mesoporous MIL-101. Consequently, in their study, the interactions between glucose and water were weakened by IL and glucose was more preferentially adsorbed in zeolites.


Glucose recovery from aqueous solutions by adsorption in metal-organic framework MIL-101: a molecular simulation study.

Gupta KM, Zhang K, Jiang J - Sci Rep (2015)

(a) Radial distribution functions between the Hg atom of glucose and the F atom of MIL-101 (b) Mean-squared displacements of glucose in glucose/water/MIL-101 system in the absence and presence of [C2mim][Ac].
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4525290&req=5

f6: (a) Radial distribution functions between the Hg atom of glucose and the F atom of MIL-101 (b) Mean-squared displacements of glucose in glucose/water/MIL-101 system in the absence and presence of [C2mim][Ac].
Mentions: Figure 6a shows the g(r) between glucose and the F atom of MIL-101 in glucose/water/MIL-101 system. In the absence and presence of [C2mim][Ac], the peak position is identical. However, the peak height drops with IL in the system due to the reduction in adsorption capacity. This reduction can also be evidenced by the H-bonding. As listed in Table 1, the number of H-bonds formed between glucose and MIL-101 is 58.3 in the absence of IL, but reduced to 40.9 in the presence of IL. Furthermore, as shown in Fig. 6b, the mobility of glucose in MIL-101 is reduced in the presence of IL. Since IL is co-adsorbed into MIL-101, the free volume available for glucose to move is less and results in lower mobility. Thus, the presence of IL in aqueous solution has an adverse effect on glucose recovery in MIL-101. In a recent experimental study, however, Prausnitz and coworkers found that glucose uptake in zeolites was increased by [C2mim][Ac]17. The reason for such a promoting effect was because no IL was adsorbed into microporous zeolites, unlike the situation here, IL is adsorbed into mesoporous MIL-101. Consequently, in their study, the interactions between glucose and water were weakened by IL and glucose was more preferentially adsorbed in zeolites.

Bottom Line: 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.

View Article: PubMed Central - PubMed

Affiliation: Department of Chemical and Biomolecular Engineering, National University of Singapore, 117576, Singapore.

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.

No MeSH data available.


Related in: MedlinePlus