Ionic liquids (ILs) have been regarded as "designer solvents" because of their satisfactory physicochemical properties. The 5% onset decomposition temperature (T d , 5%onset ) is one of the most conservative but reliable indicators for characterizing the possible fire hazard of engineered ILs. This study is devoted to develop a quantitative structure−property relationship model for predicting the T d , 5%onset of binary imidazolium IL mixtures. Both in silico design and data analysis descriptors and norm index were employed to encode the structural characteristics of binary IL mixtures. The subset of optimal descriptors was screened by combining the genetic algorithm with the multiple linear regression method. The resulting optimal prediction model was a fourvariable multiple linear equation, with the average absolute error (AAE) for the external test set being 12.673 K. The results of rigorous model validations also demonstrated satisfactory model robustness and predictivity. The present study would provide a new reliable approach for predicting the thermal stability of binary IL mixtures.
The thermal stability and decomposition kinetics analysis of 1-alkyl-2,3-dimethylimidazole nitrate ionic liquids with different alkyl chains (ethyl, butyl, hexyl, octyl and decyl) were investigated by using isothermal and nonisothermal thermogravimetric analysis combined with thermoanalytical kinetics calculations (Kissinger, Friedman and Flynn-Wall-Ozawa) and density functional theory (DFT) calculations. Isothermal experiments were performed in a nitrogen atmosphere at 240, 250, 260 and 270 °C. In addition, the nonisothermal experiments were carried out in nitrogen and air atmospheres from 30 to 600 °C with heating rates of 5, 10, 15, 20 and 25 °C/min. The results of two heating modes, three activation energy calculations and density functional theory calculations consistently showed that the thermal stability of 1-alkyl-2,3-dimethylimidazolium nitrate ionic liquids decreases with the increasing length of the alkyl chain of the substituent on the cation, and then the thermal hazard increases. This study could provide some guidance for the safety design and use of imidazolium nitrate ionic liquids for engineering.
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