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Ionic Liquids: A Si...
Ionic Liquids: A Simple Model to Predict Ion Conductivity Based on DFT Derived Physical Parameters
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- Nilsson Hallén, Jonathan, 1997 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Ahlström, Bodil, 1968 (author)
- Chalmers tekniska högskola,Chalmers University of Technology,National Electric Vehicle Sweden
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- Marczewski, Maciej Jozef, 1981 (author)
- Politechnika Warszawska,Warsaw University of Technology,Chalmers tekniska högskola,Chalmers University of Technology
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- Johansson, Patrik, 1969 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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(creator_code:org_t)
- 2019-03-12
- 2019
- English.
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In: Frontiers in Chemistry. - : Frontiers Media SA. - 2296-2646. ; 7:MAR
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Fysik -- Annan fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Other Physics Topics (hsv//eng)
- NATURVETENSKAP -- Data- och informationsvetenskap -- Bioinformatik (hsv//swe)
- NATURAL SCIENCES -- Computer and Information Sciences -- Bioinformatics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Matematik -- Sannolikhetsteori och statistik (hsv//swe)
- NATURAL SCIENCES -- Mathematics -- Probability Theory and Statistics (hsv//eng)
Keyword
- DFT
- ion
- model
- ionic liquid
- conductivity
Publication and Content Type
- art (subject category)
- ref (subject category)
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