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  • Nilsson Hallén, Jonathan, 1997, et al. (author)
  • Ionic Liquids: A Simple Model to Predict Ion Conductivity Based on DFT Derived Physical Parameters
  • 2019
  • In: Frontiers in Chemistry. - : Frontiers Media SA. - 2296-2646. ; 7:MAR
  • Journal article (peer-reviewed)abstract
    • A model able to a priori predict ion conductivities of ionic liquids (ILs) is a desired design tool. We here propose a set of simple conductivity models for ILs composed of small ions by only using data easily derived from standard DFT calculations as input; ion volume, ion mass, ion moment of inertia, and the ion-ion interaction strength. Hence these simple models are totally without any need for experimental parametrization. All model are made from fits of 22 ILs based on 12 different cations and 5 different anions, resulting in correlations vs. experiment of R-2 approximate to 0.95 and MAE of 25-36%. Given their (very) simple layout and how fast they can be applied (and re-used), the models allow for ample screening of new IL designs, while not aimed for perfect predictions per se.
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Type of publication
journal article (1)
Type of content
peer-reviewed (1)
Author/Editor
Johansson, Patrik, 1 ... (1)
Ahlström, Bodil, 196 ... (1)
Marczewski, Maciej J ... (1)
Nilsson Hallén, Jona ... (1)
University
Chalmers University of Technology (1)
Language
English (1)
Research subject (UKÄ/SCB)
Natural sciences (1)
Year
2019 (1)

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