Mapping the Free Energy of Lithium Solvation in the Protic Ionic Liquid Ethylammonuim Nitrate

A Metadynamics Study

Ali Kachmar, Marcelo Carignano, Teodoro Laino, Marcella Iannuzzi, Jürg Hutter

Research output: Contribution to journalArticle

4 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)3083-3090
Number of pages8
JournalChemSusChem
Volume10
Issue number15
DOIs
Publication statusPublished - 1 Jan 2017

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Ionic Liquids
Solvation
lithium
Lithium
Ionic liquids
Nitrates
Free energy
nitrate
Ions
energy
Conformations
ion
Dilution
simulation
Cations
dilution
cation
Positive ions
liquid
ionic liquid

Keywords

  • energy storage
  • ionic liquids
  • lithium
  • molecular dynamics studies
  • solvation

ASJC Scopus subject areas

  • Environmental Chemistry
  • Chemical Engineering(all)
  • Materials Science(all)
  • Energy(all)

Cite this

Mapping the Free Energy of Lithium Solvation in the Protic Ionic Liquid Ethylammonuim Nitrate : A Metadynamics Study. / Kachmar, Ali; Carignano, Marcelo; Laino, Teodoro; Iannuzzi, Marcella; Hutter, Jürg.

In: ChemSusChem, Vol. 10, No. 15, 01.01.2017, p. 3083-3090.

Research output: Contribution to journalArticle

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