Ionic Liquids: A Simple Model to Predict Ion Conductivity Based on DFT Derived Physical Parameters
Artikel i vetenskaplig tidskrift, 2019

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.

conductivity

ion

model

ionic liquid

DFT

Författare

Jonathan Nilsson Hallén

Chalmers, Fysik, Kondenserade materiens fysik

Bodil Ahlström

National Electric Vehicle Sweden

Chalmers, Fysik, Kondenserade materiens fysik

Maciej Jozef Marczewski

Politechnika Warszawska

Chalmers, Fysik, Kondenserade materiens fysik

Patrik Johansson

Chalmers, Fysik, Kondenserade materiens fysik

Frontiers in Chemistry

2296-2646 (ISSN)

Vol. 7 126

Ämneskategorier

Bioinformatik (beräkningsbiologi)

Teoretisk kemi

Sannolikhetsteori och statistik

DOI

10.3389/fchem.2019.00126

Mer information

Senast uppdaterat

2019-06-26