Structure

• Prepare the .xyz file
  • structures for some common room temperature ionic liquid
• packmol to packing the molecules into a optimized configuration
• Generate the topology file by Topo Tool plugin in VMD
• One tutorial

Potential

• OPLS-AA/AMBER framework
  • OPLS: optimized potential for liquid simulaiton, developed by Prof. Willian L. Jorgensen in 1988.
  • JACS 110, 1657 (1988)
  • JACS 118, 11225 (1996)
• Parameters for Bmim
  • Lopes, 2004, Modeling Ionic Liquids Using a Systematic All-Atom Force Field
  • Lopes, 2006, Molecular Force Field for Ionic Liquids III
  • Bhargave, 2007, Refined potential model for atomistic simulations of ionic liquid [Bmim][PF6]

Properties and applications:

• Unique properties:
  • low volatility
  • high electrochemical and thermal stability
  • ionic conductivity
• Dye sensitised solar cells
  • cheaper than traditional semiconductor photovoltaics, flexible, lightweight, and may offer better performance under low light conditions¹.
  • This technology is yet to be widely comercialised, with improvements in efficiency, stability and cost still required.
  • The highest confirmed DSSC solar coversion efficiency reported to data is 11.9 % using an acetonitrilebased electrolyte, but this drops significantly upon use of an IL electrolyte.
  • The interest in using ILs as non-volatile electrolytes in DCCSs stems from the desire to develop longer lasting devices.
    • the volativlity of traditional aprotic electrolytes is a significant issue.
• [Review article]Energy applications of ionic liquids
• Overview
• Lithium batteries

Exsiting problems?

• the widespread applications of ILs in most cases have been hampered by their liquid state.
  • The confinement of ILs into nanoporous hosts is a simple but versatile strategy to overcome this problem.
  • Nanoconfined ILs constitute a new class of composites with the intrinsic chemistries of ILs and the original functions of solid matrics.