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

Cite this

Mullan, C. L., Hardacre, C., Holbrey, J. D., Lagunas, C., Youngs, T. G. A., Bowron, D. T., ... D'Agostino, C. (2010). A Neutron Diffraction and Molecular Dynamics Investigation of Acetate-based Ionic Liquids as Solvents for Glucose. In DM. Fox, M. Mizuhata, HC. DeLong, RA. Mantz, & PC. Trulove (Eds.), MOLTEN SALTS AND IONIC LIQUIDS 17 (pp. 611-620). (ECS Transactions; Vol. 33). PENNINGTON: ELECTROCHEMICAL SOC INC. https://doi.org/10.1149/1.3484819
Mullan, C. L. ; Hardacre, C. ; Holbrey, J. D. ; Lagunas, C. ; Youngs, T. G. A. ; Bowron, D. T. ; Gladden, L. F. ; Mantle, M. D. ; D'Agostino, C. / A Neutron Diffraction and Molecular Dynamics Investigation of Acetate-based Ionic Liquids as Solvents for Glucose. MOLTEN SALTS AND IONIC LIQUIDS 17. editor / DM Fox ; M Mizuhata ; HC DeLong ; RA Mantz ; PC Trulove. PENNINGTON : ELECTROCHEMICAL SOC INC, 2010. pp. 611-620 (ECS Transactions).
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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.",
keywords = "POLYSACCHARIDES, MIXTURES, DISSOLUTION, SOLVATION, FORCE-FIELD, CELLULOSE, SOLUBILITY, 1,3-DIMETHYLIMIDAZOLIUM CHLORIDE, SALTS",
author = "Mullan, {C. L.} and C. Hardacre and Holbrey, {J. D.} and C. Lagunas and Youngs, {T. G. A.} and Bowron, {D. T.} and Gladden, {L. F.} and Mantle, {M. D.} and C. D'Agostino",
year = "2010",
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language = "English",
isbn = "978-1-60768-176-2",
series = "ECS Transactions",
publisher = "ELECTROCHEMICAL SOC INC",
pages = "611--620",
editor = "DM Fox and M Mizuhata and HC DeLong and RA Mantz and PC Trulove",
booktitle = "MOLTEN SALTS AND IONIC LIQUIDS 17",

}

Mullan, CL, Hardacre, C, Holbrey, JD, Lagunas, C, Youngs, TGA, Bowron, DT, Gladden, LF, Mantle, MD & D'Agostino, C 2010, A Neutron Diffraction and Molecular Dynamics Investigation of Acetate-based Ionic Liquids as Solvents for Glucose. in DM Fox, M Mizuhata, HC DeLong, RA Mantz & PC Trulove (eds), MOLTEN SALTS AND IONIC LIQUIDS 17. ECS Transactions, vol. 33, ELECTROCHEMICAL SOC INC, PENNINGTON, pp. 611-620, 17th International Symposium on Molten Salts and Ionic Liquids as Part of the 218th Meeting of the Electrochemical-Society, Las Vegas, United States, 10/10/2010. https://doi.org/10.1149/1.3484819

A Neutron Diffraction and Molecular Dynamics Investigation of Acetate-based Ionic Liquids as Solvents for Glucose. / Mullan, C. L.; Hardacre, C.; Holbrey, J. D.; Lagunas, C.; Youngs, T. G. A.; Bowron, D. T.; Gladden, L. F.; Mantle, M. D.; D'Agostino, C.

MOLTEN SALTS AND IONIC LIQUIDS 17. ed. / DM Fox; M Mizuhata; HC DeLong; RA Mantz; PC Trulove. PENNINGTON : ELECTROCHEMICAL SOC INC, 2010. p. 611-620 (ECS Transactions; Vol. 33).

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

TY - GEN

T1 - A Neutron Diffraction and Molecular Dynamics Investigation of Acetate-based Ionic Liquids as Solvents for Glucose

AU - Mullan, C. L.

AU - Hardacre, C.

AU - Holbrey, J. D.

AU - Lagunas, C.

AU - Youngs, T. G. A.

AU - Bowron, D. T.

AU - Gladden, L. F.

AU - Mantle, M. D.

AU - D'Agostino, C.

PY - 2010

Y1 - 2010

N2 - 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.

AB - 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.

KW - POLYSACCHARIDES

KW - MIXTURES

KW - DISSOLUTION

KW - SOLVATION

KW - FORCE-FIELD

KW - CELLULOSE

KW - SOLUBILITY

KW - 1,3-DIMETHYLIMIDAZOLIUM CHLORIDE

KW - SALTS

U2 - 10.1149/1.3484819

DO - 10.1149/1.3484819

M3 - Conference contribution

SN - 978-1-60768-176-2

T3 - ECS Transactions

SP - 611

EP - 620

BT - MOLTEN SALTS AND IONIC LIQUIDS 17

A2 - Fox, DM

A2 - Mizuhata, M

A2 - DeLong, HC

A2 - Mantz, RA

A2 - Trulove, PC

PB - ELECTROCHEMICAL SOC INC

CY - PENNINGTON

ER -

Mullan CL, Hardacre C, Holbrey JD, Lagunas C, Youngs TGA, Bowron DT et al. A Neutron Diffraction and Molecular Dynamics Investigation of Acetate-based Ionic Liquids as Solvents for Glucose. In Fox DM, Mizuhata M, DeLong HC, Mantz RA, Trulove PC, editors, MOLTEN SALTS AND IONIC LIQUIDS 17. PENNINGTON: ELECTROCHEMICAL SOC INC. 2010. p. 611-620. (ECS Transactions). https://doi.org/10.1149/1.3484819