Ionic liquids are being considered as an alternative for Li-ion batteries electrolytes since many of them are non-flammable, which is one of the most problematic safety issues in Li-ion batteries [1-3]. In this particular case, we are investigating the solvation of lithium (Li⁺) in Ethylammonium Nitrate (EAN) [4-5] by means of first principles simulations and metadynamics simulations [6-8]. The structures of the local environment of the lithium cation and its coordination have been analyzed. The simulations show that the Li⁺cation undergoes different lithium coordination number with the nitrate ions. Analysis of the energy minima for the relevant lithium coordination is also discussed.

References

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3. Douglas R. MacFarlane, Naoki Tachikawa, Maria Forsyth, Jennifer M. Pringle, Patrick C. Howlett, Gloria D. Elliott, James H. Davis, Jr.,  Masayoshi Watanabe, Patrice Simon, C. Austen Angell, Energy applications of ionic liquids, Energy Environ. Sci., 7, 232-250, (2014).
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9. CP2K, http://www.cp2k.org/