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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

Density profiles of glucose in glucose/water/MIL-101 system in the absence and presence of anti-solvent (ethanol or acetone).
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f7: Density profiles of glucose in glucose/water/MIL-101 system in the absence and presence of anti-solvent (ethanol or acetone).

Mentions: To evaluate the effect of anti-solvent on glucose recovery, Fig. 7 shows the density profiles of glucose in glucose/water/MIL-101 system in the absence and presence of anti-solvent (ethanol or acetone). When anti-solvent is present, the density located between 7 and 16 nm decreases; the average number of adsorbed glucose molecules in MIL-101 is approximately 200, lower than the situation (241.8) in the absence of anti-solvent. Similar to the effect of IL, the adsorption capacity of glucose is also reduced upon adding anti-solvent and the separation factor drops from 2.15 to 1.21. Figure S5 demonstrates that anti-solvent is co-adsorbed into MIL-101 and competes with glucose for adsorption. Therefore, the adsorption capacity of glucose is reduced. Specifically, the number of H-bonds between glucose and MIL-101 is reduced from 58.3 to 47.9 and 37.3 in the presence of ethanol and acetone, respectively.


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)

Density profiles of glucose in glucose/water/MIL-101 system in the absence and presence of anti-solvent (ethanol or acetone).
© Copyright Policy - open-access
Related In: Results  -  Collection

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

f7: Density profiles of glucose in glucose/water/MIL-101 system in the absence and presence of anti-solvent (ethanol or acetone).
Mentions: To evaluate the effect of anti-solvent on glucose recovery, Fig. 7 shows the density profiles of glucose in glucose/water/MIL-101 system in the absence and presence of anti-solvent (ethanol or acetone). When anti-solvent is present, the density located between 7 and 16 nm decreases; the average number of adsorbed glucose molecules in MIL-101 is approximately 200, lower than the situation (241.8) in the absence of anti-solvent. Similar to the effect of IL, the adsorption capacity of glucose is also reduced upon adding anti-solvent and the separation factor drops from 2.15 to 1.21. Figure S5 demonstrates that anti-solvent is co-adsorbed into MIL-101 and competes with glucose for adsorption. Therefore, the adsorption capacity of glucose is reduced. Specifically, the number of H-bonds between glucose and MIL-101 is reduced from 58.3 to 47.9 and 37.3 in the presence of ethanol and acetone, respectively.

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