Ionic Liquid (EMIM-OAc)

60 minutes

Summary

This example focuses on setting up an ionic liquid (1-ethyl-3-imidazolium acetate) and reproducing some of the published results in “Structure and Dynamics of 1-Ethyl-3-methylimidazolium Acetate via Molecular Dynamics and Neutron Diffraction”, D. T. Bowron, C. D’Agostino, L. F. Gladden, C. Hardacre, J. D. Holbrey, M. C. Lagunas, J. McGregor, M. D. Mantle, C. L. Mullan, and T. G. A. Youngs, J. Phys. Chem. B 114, 7760 (2010). The authors used the SANDALS instrument to collect neutron data on seven isotopic samples at 323 K - the data as provided here have been reprocessed in full, and so may differ slightly from those presented in the original article.

Preparation

Download the example data as a zip or tar.gz and unpack it if you haven’t done so already. Alternatively, download the data files listed below and save them to a location of your choice.

• Cation Coordinates: emim.xyz
• Anion Coordinates: oac.xyz
• Fully Protiated IL Data: SLS39546-H_H.mint01
• Cation-H / Anion-D₃ Data: SLS39548-H_D.mint01
• Cation-D₈ / Anion-H Data: SLS39549-H3D8_H.mint01
• Cation-D₈ / Anion-D₃ Data: SLS39550-H3D8_D.mint01
• Cation-H / Anion-H:D₃ Data: SLS39567-H_50.mint01
• Cation-H:D₈ / Anion-H:D₃ Data:SLS39568-50_50.mint01

File ⇨ New

File ⇨ Save As…

Save your input file under a sensible name in same directory as the example data