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Back Cover: Mapping the Free Energy of Lithium Solvation in the Protic Ionic Liquid Ethylammonuim Nitrate: A Metadynamics Study (ChemSusChem 15/2017)
Author(s) -
Kachmar Ali,
Carignano Marcelo,
Laino Teodoro,
Iannuzzi Marcella,
Hutter Jürg
Publication year - 2017
Publication title -
chemsuschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.412
H-Index - 157
eISSN - 1864-564X
pISSN - 1864-5631
DOI - 10.1002/cssc.201701339
Subject(s) - metadynamics , solvation , lithium (medication) , chemistry , ionic liquid , ionic bonding , energy landscape , cover (algebra) , computational chemistry , chemical physics , ion , inorganic chemistry , thermodynamics , molecular dynamics , organic chemistry , physics , medicine , mechanical engineering , biochemistry , endocrinology , engineering , catalysis
The Back Cover picture shows the free energy landscape for Li + solvation in ethyleammonuim nitrate (EAN). Using first‐principle simulations aided by a metadynamics approach, the solvation and transport of lithium in EAN was investigated. We identified different lithium solvation scenarios that were explored by the metadynamics and quantified their free energy barriers. The lowest free‐energy barrier appears to be consistent with what has been observed experimentally. More details can be found in the Full Paper by Kachmar et al. on page 3083 in Issue 15, 2017 (DOI: 10.1002/cssc.201700510).