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Glucose recovery from aqueous solutions by adsorption in metal–organic framework MIL-101: a molecular simulation study
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, NH(2) or CH(3)), the parent MIL-101 exhibits the highest a...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group
2015
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4525290/ https://www.ncbi.nlm.nih.gov/pubmed/26242874 http://dx.doi.org/10.1038/srep12821 |
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author | Gupta, Krishna M. Zhang, Kang Jiang, Jianwen |
author_facet | Gupta, Krishna M. Zhang, Kang Jiang, Jianwen |
author_sort | Gupta, Krishna M. |
collection | PubMed |
description | 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, NH(2) or CH(3)), 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. |
format | Online Article Text |
id | pubmed-4525290 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | Nature Publishing Group |
record_format | MEDLINE/PubMed |
spelling | pubmed-45252902015-08-06 Glucose recovery from aqueous solutions by adsorption in metal–organic framework MIL-101: a molecular simulation study Gupta, Krishna M. Zhang, Kang Jiang, Jianwen Sci Rep Article 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, NH(2) or CH(3)), 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. Nature Publishing Group 2015-08-05 /pmc/articles/PMC4525290/ /pubmed/26242874 http://dx.doi.org/10.1038/srep12821 Text en Copyright © 2015, Macmillan Publishers Limited http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ |
spellingShingle | Article Gupta, Krishna M. Zhang, Kang Jiang, Jianwen Glucose recovery from aqueous solutions by adsorption in metal–organic framework MIL-101: a molecular simulation study |
title | Glucose recovery from aqueous solutions by adsorption in metal–organic framework MIL-101: a molecular simulation study |
title_full | Glucose recovery from aqueous solutions by adsorption in metal–organic framework MIL-101: a molecular simulation study |
title_fullStr | Glucose recovery from aqueous solutions by adsorption in metal–organic framework MIL-101: a molecular simulation study |
title_full_unstemmed | Glucose recovery from aqueous solutions by adsorption in metal–organic framework MIL-101: a molecular simulation study |
title_short | Glucose recovery from aqueous solutions by adsorption in metal–organic framework MIL-101: a molecular simulation study |
title_sort | glucose recovery from aqueous solutions by adsorption in metal–organic framework mil-101: a molecular simulation study |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4525290/ https://www.ncbi.nlm.nih.gov/pubmed/26242874 http://dx.doi.org/10.1038/srep12821 |
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