A Neutron Diffraction and Molecular Dynamics Investigation of Acetate-based Ionic Liquids as Solvents for Glucose

C. L. Mullan*, C. Hardacre, J. D. Holbrey, C. Lagunas, T. G. A. Youngs, D. T. Bowron, L. F. Gladden, M. D. Mantle, C. D'Agostino

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The liquid state structure of the ionic liquid, 1-ethyl-3-methylimidazolium acetate, and the solute/solvent structure of glucose dissolved in the ionic liquid at a 1: 6 molar ratio have been investigated at 323 K by molecular dynamics simulations and neutron diffraction experiments using H/D isotopically substituted materials. Interactions between hydrogen-bond donating cation sites and polar, directional hydrogen-bond accepting acetate anions are examined. Ion-ion radial distribution functions for the neat ionic liquid, calculated from both MD and derived from the empirical potential structure refinement model to the experimental data, show the alternating shell-structure of anions around the cation, as anticipated. Spatial probability distributions reveal the main anion-to-cation features as in-plane interactions of anions with imidazolium ring hydrogens and cation-cation planar stacking. Interestingly, the presence of the polarised hydrogen-bond acceptor anion leads to increased anion-anion tail-tail structuring within each anion shell, indicating the onset of hydrophobic regions within the anion regions of the liquid.

Original languageEnglish
Title of host publicationMOLTEN SALTS AND IONIC LIQUIDS 17
EditorsDM Fox, M Mizuhata, HC DeLong, RA Mantz, PC Trulove
Place of PublicationPENNINGTON
PublisherELECTROCHEMICAL SOC INC
Pages611-620
Number of pages10
ISBN (Print)978-1-60768-176-2
DOIs
Publication statusPublished - 2010
Event17th International Symposium on Molten Salts and Ionic Liquids as Part of the 218th Meeting of the Electrochemical-Society - Las Vegas, United States
Duration: 10 Oct 201015 Oct 2010

Publication series

NameECS Transactions
PublisherELECTROCHEMICAL SOC INC
Volume33
ISSN (Print)1938-5862

Conference

Conference17th International Symposium on Molten Salts and Ionic Liquids as Part of the 218th Meeting of the Electrochemical-Society
CountryUnited States
CityLas Vegas
Period10/10/201015/10/2010

Keywords

  • POLYSACCHARIDES
  • MIXTURES
  • DISSOLUTION
  • SOLVATION
  • FORCE-FIELD
  • CELLULOSE
  • SOLUBILITY
  • 1,3-DIMETHYLIMIDAZOLIUM CHLORIDE
  • SALTS

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