A novel and simple approach for predicting activation energy of thermolysis of some selected ionic liquids
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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.
KeywordsActivation energy of thermolysis Ionic liquid Correlation Structure of ion Thermal stability
We would like to thank the research committee of Malek-ashtar University of Technology (MUT) for supporting this work.
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