Limits...
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.


Supertetrahedra in (a) MIL-101 (b) MIL-101-NH2 (c) MIL-101-CH3. Cr3O clusters are denoted as orange polyhedral, C: blue, O: red, F: cyan, N: pink, H: white.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
getmorefigures.php?uid=PMC4525290&req=5

f1: Supertetrahedra in (a) MIL-101 (b) MIL-101-NH2 (c) MIL-101-CH3. Cr3O clusters are denoted as orange polyhedral, C: blue, O: red, F: cyan, N: pink, H: white.

Mentions: In this study, we report a molecular simulation study for glucose recovery by adsorption in a MOF namely MIL-101 (MIL: Matériaux Institut Lavoisier). With chromium terephthalate-based mesoporous structure, MIL-101 has a large surface area (3780 m2/g) and free volume (1.74 cm3/g). It is assembled by corner-sharing supertetrahedra consisting of octahedral Cr3O trimers and 1,4-benzenedicarboxylic acids23. Recently, phosphotungstic acid was encapsulated in MIL-101 and examined for the selective dehydration of glucose and fructose24. Moreover, sulfonic acid groups decorated MIL-101 was tested for cellulose hydrolysis, and distinct and clean catalytic activity was observed25. These remarkable properties have called considerable interest in the use of MIL-101 for biomass processing. To investigate the effect of framework functionality on glucose recovery here, MIL-101 functionalized by –NH2 and –CH3 groups are examined. Figure 1 illustrates the supertetrahedra in MIL-101, MIL-101-NH2 and MIL-101-CH3. In addition, the effects of [C2mim][Ac], ethanol and acetone are also investigated. Our recent study demonstrated that ethanol and acetone may act as anti-solvents for cellulose regeneration26, thus it is instructive to explore their effects on glucose recovery.


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)

Supertetrahedra in (a) MIL-101 (b) MIL-101-NH2 (c) MIL-101-CH3. Cr3O clusters are denoted as orange polyhedral, C: blue, O: red, F: cyan, N: pink, H: white.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

f1: Supertetrahedra in (a) MIL-101 (b) MIL-101-NH2 (c) MIL-101-CH3. Cr3O clusters are denoted as orange polyhedral, C: blue, O: red, F: cyan, N: pink, H: white.
Mentions: In this study, we report a molecular simulation study for glucose recovery by adsorption in a MOF namely MIL-101 (MIL: Matériaux Institut Lavoisier). With chromium terephthalate-based mesoporous structure, MIL-101 has a large surface area (3780 m2/g) and free volume (1.74 cm3/g). It is assembled by corner-sharing supertetrahedra consisting of octahedral Cr3O trimers and 1,4-benzenedicarboxylic acids23. Recently, phosphotungstic acid was encapsulated in MIL-101 and examined for the selective dehydration of glucose and fructose24. Moreover, sulfonic acid groups decorated MIL-101 was tested for cellulose hydrolysis, and distinct and clean catalytic activity was observed25. These remarkable properties have called considerable interest in the use of MIL-101 for biomass processing. To investigate the effect of framework functionality on glucose recovery here, MIL-101 functionalized by –NH2 and –CH3 groups are examined. Figure 1 illustrates the supertetrahedra in MIL-101, MIL-101-NH2 and MIL-101-CH3. In addition, the effects of [C2mim][Ac], ethanol and acetone are also investigated. Our recent study demonstrated that ethanol and acetone may act as anti-solvents for cellulose regeneration26, thus it is instructive to explore their effects on glucose recovery.

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.