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Investigation into the Effects of Nanoconfinement on the Ionic Liquid [EMIM]+[Cl]-

Matthew Dutra
Department of Chemistry, University of Tennessee

This page shows a visualization of the ionic liquid [EMIM]+[Cl]- confined within a graphitic pore with a radius of 20 Angstroms.

Over the past few decades, ionic liquids (ILs) have been employed by many fields of science as organic solvents, gas separators, and electrolytes. While this diversity in chemical and physical properties has garnered ILs much attention and study, their behavior in nanoconfined systems is less understood. This scenario is particularly relevant to the latter of the previously mentioned uses for ILs, as their application to gas separators and electrolytes often means confinement to small spaces in capacitors and pores in supporting solids. The molecular dynamics simulation shown here explores the effects nanoconfinement on the freezing point of the ionic liquid 1-ethyl-3-methylimidazolium chloride ([EMIM]+[Cl]-) by means of insertion into a 20 angstrom pore in graphite. The simulation itself consists of 183 cation-anion pairs (chosen to reproduce the experimental liquid density [1]) interacting over 10 ps in the NVE ensemble at 298 K followed by 50 ps in the NVT ensemble at 370 K. Inter- and intra- molecular interactions are described using OPLS parameters developed in [2].

Interactive Structure


Color Legend:

  • blue = Nitrogen
  • grey = Carbon
  • white = Hydrogen
  • green = Chlorine
  • light blue = graphite

References

1. Klinov et. al. Russian Journal of Physical Chemistry A, 2014, 88 (10), 1682-1688. 2. S.V. Sambasivarao and O. Acevedo. J. Chem. Theory Comput., 2009, 5, 1038-1050.

posted: April 28, 2016.
updated: April 28, 2016.