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Journal of Thermal Analysis and Calorimetry

, Volume 134, Issue 3, pp 2383–2390 | Cite as

A novel and simple approach for predicting activation energy of thermolysis of some selected ionic liquids

  • Mohammad Hossein KeshavarzEmail author
  • Behzad NazariEmail author
  • Mohammad Jafari
  • Zahra Yazdani
Article
  • 69 Downloads

Abstract

The knowledge of thermal stability of ionic liquids (ILs) is a key property for industrial applications because low thermal stability of ILs may limit and decrease their performance in high-temperature industrial application. Activation energy of thermolysis is one of the best choices for kinetic study of the degradation process of ILs. A novel and simple model has been introduced for the prediction of activation energy of thermolysis of imidazolium-, pyridinium-, and phosphonium-based ILs through the structure of their anions and cations. Experimental data of 73 ILs corresponding to 82 data points were used to derive the new correlation. The values of coefficient of determination (R2) and root-mean-squared error (RMSE) of the new model are 0.8904 and 22.5 kJ mol−1, respectively. For seven ILs corresponding to 13 measured data, the reliability of the new model has been tested and compared with complex quantum mechanical methods, where the outputs quantum mechanical methods were available. The values of RMSE are 17.2 and 80.9 kJ mol−1 for the new model and quantum mechanical approaches, respectively, which confirm high reliability of the new model.

Keywords

Activation energy of thermolysis Ionic liquid Correlation Structure of ion Thermal stability 

Notes

Acknowledgements

We would like to thank the research committee of Malek-ashtar University of Technology (MUT) for supporting this work.

Supplementary material

10973_2018_7266_MOESM1_ESM.docx (282 kb)
Supplementary material 1 (DOCX 282 kb)

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Copyright information

© Akadémiai Kiadó, Budapest, Hungary 2018

Authors and Affiliations

  1. 1.Department of ChemistryMalek-ashtar University of TechnologyShahin-ShahrIslamic Republic of Iran

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