The role of hydrogen bonding in water-mediated glucose solubility in ionic liquids
J. of Molecular Liquids, 166, 25-30(2012)
Ho Shin Kim, Rakhee Pani, Sung Ho Ha, Yoon-Mo Koo, Yaroslava G. Yingling
The restriction of low solubility of glucose in ionic liquids (IL) can be overcome by mixing an aqueous glucose solution into ILs. In this paper, the change in molecular interactions between glucoses in [Emim][TfO] system as a result of the presence of water molecules was explored using all-atoms molecular dynamics simulations. The water molecules initially located around glucose molecule are rapidly uptaken by anions and most of the water shell around glucose is replaced by anions. The presence of monodispersed water at low concentration leads to the increased mobility of the system components and higher solubility of glucose in water-mediated [Emim][TfO] than that in [Emim][TfO]. Our simulations show that water acts as a solubility enhancer which disrupts glucose.glucose interaction and enhances glucose.solvent (water and [TfO].) interaction, resulting in higher glucose solubility. Hydrogen bonding network between glucose, water and [TfO]. molecules is a key driving force in the dissolution process of glucose in water-mediated ILs.