Ionic Liquids: A Simple Model to Predict Ion Conductivity Based on DFT Derived Physical Parameters
| Autor: | Maciej Marczewski, Patrik Johansson, Bodil Ahlström, Jonathan Nilsson-Hallén |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Materials science
Thermodynamics 02 engineering and technology Conductivity 010402 general chemistry DFT 01 natural sciences Ion lcsh:Chemistry chemistry.chemical_compound Simple (abstract algebra) Original Research ionic liquid model Design tool General Chemistry Moment of inertia 021001 nanoscience & nanotechnology 0104 chemical sciences Chemistry lcsh:QD1-999 chemistry Ionic liquid A priori and a posteriori conductivity ion 0210 nano-technology Parametrization |
| Zdroj: | Frontiers in Chemistry Frontiers in Chemistry, Vol 7 (2019) |
| ISSN: | 2296-2646 |
| DOI: | 10.3389/fchem.2019.00126 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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