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- W2620144630 endingPage "3090" @default.
- W2620144630 startingPage "3083" @default.
- W2620144630 abstract "Understanding lithium solvation and transport in ionic liquids is important due to their possible application in electrochemical devices. Using first-principles simulations aided by a metadynamics approach we study the free-energy landscape for lithium ions at infinite dilution in ethylammonium nitrate, a protic ionic liquid. We analyze the local structure of the liquid around the lithium cation and obtain a quantitative picture in agreement with experimental findings. Our simulations show that the lowest two free energy minima correspond to conformations with the lithium ion being solvated either by three or four nitrate ions with a transition barrier between them of 0.2 eV. Other less probable conformations having different solvation pattern are also investigated." @default.
- W2620144630 created "2017-06-05" @default.
- W2620144630 creator A5016669999 @default.
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- W2620144630 creator A5045830246 @default.
- W2620144630 creator A5080069398 @default.
- W2620144630 creator A5084181860 @default.
- W2620144630 date "2017-07-10" @default.
- W2620144630 modified "2023-10-06" @default.
- W2620144630 title "Mapping the Free Energy of Lithium Solvation in the Protic Ionic Liquid Ethylammonuim Nitrate: A Metadynamics Study" @default.
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