A molecular dynamics study of glucose solvation in the ionic liquid 1,3-dimethylimidazolium chloride

Tristan G A Youngs; John D. Holbrey; Maggel Deetlefs; Mark Nieuwenhuyzen; Margarida F. Costa Gomes; Christopher Hardacre

doi:10.1002/cphc.200600569

A molecular dynamics study of glucose solvation in the ionic liquid 1,3-dimethylimidazolium chloride

Tristan G A Youngs, John D. Holbrey, Maggel Deetlefs, Mark Nieuwenhuyzen, Margarida F. Costa Gomes, Christopher Hardacre

Research output: Contribution to journal › Article › peer-review

Abstract

(Chemical Equation Presented) Sweet simulations: Molecular dynamics simulations of the solvation environment of isolated glucose monomers in a choride-based ionic liquid (IL) reveal that the sugar prefers to bind to four chloride anions. Coordination shells involving only three anions, two of which are bridging chlorides, are also observed (see picture). The presence of these lower chloride:glucose ratios explains the unexpected high degree of solvation of glucose in these Ils.

Original language	English
Pages (from-to)	2279-2281
Number of pages	3
Journal	ChemPhysChem
Volume	7
Issue number	11
DOIs	https://doi.org/10.1002/cphc.200600569
Publication status	Published - 13 Nov 2006

Keywords

Cellulose processing
Glucose
Hydrogen bonds
Ionic liquids
Molecular dynamics

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10.1002/cphc.200600569

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abstract = "(Chemical Equation Presented) Sweet simulations: Molecular dynamics simulations of the solvation environment of isolated glucose monomers in a choride-based ionic liquid (IL) reveal that the sugar prefers to bind to four chloride anions. Coordination shells involving only three anions, two of which are bridging chlorides, are also observed (see picture). The presence of these lower chloride:glucose ratios explains the unexpected high degree of solvation of glucose in these Ils.",

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author = "Youngs, {Tristan G A} and Holbrey, {John D.} and Maggel Deetlefs and Mark Nieuwenhuyzen and {Costa Gomes}, {Margarida F.} and Christopher Hardacre",

year = "2006",

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AU - Youngs, Tristan G A

AU - Holbrey, John D.

AU - Deetlefs, Maggel

AU - Nieuwenhuyzen, Mark

AU - Costa Gomes, Margarida F.

AU - Hardacre, Christopher

PY - 2006/11/13

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N2 - (Chemical Equation Presented) Sweet simulations: Molecular dynamics simulations of the solvation environment of isolated glucose monomers in a choride-based ionic liquid (IL) reveal that the sugar prefers to bind to four chloride anions. Coordination shells involving only three anions, two of which are bridging chlorides, are also observed (see picture). The presence of these lower chloride:glucose ratios explains the unexpected high degree of solvation of glucose in these Ils.

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KW - Cellulose processing

KW - Glucose

KW - Hydrogen bonds

KW - Ionic liquids

KW - Molecular dynamics

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ER -

A molecular dynamics study of glucose solvation in the ionic liquid 1,3-dimethylimidazolium chloride

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Keywords

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