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, Carmine D'Agostino

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

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 publicationECS transactions
Subtitle of host publicationluminescence and display materials
EditorsU. Happek, A. Setlur, J. Collins, Z. Aguilar
Pages611-620
Number of pages10
Volume33
Edition7
DOIs
Publication statusPublished - Oct 2010
Event17th International Symposium on Molten Salts and Ionic Liquids - 218th ECS Meeting - Las Vegas, NV, United States
Duration: 10 Oct 201015 Oct 2010

Publication series

NameECS Transactions
PublisherElectrochemical Society
ISSN (Print)1938-5862

Conference

Conference17th International Symposium on Molten Salts and Ionic Liquids - 218th ECS Meeting
Country/TerritoryUnited States
CityLas Vegas, NV
Period10/10/1015/10/10

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