Abstract
A model to predict the effect of ionic composition on the thermal properties of energetic ionic liquids was developed by quantitative structure-property relationship modeling, which predicted the detonation velocity, pressure, and melting temperature of energetic ionic liquids. A hybrid approach was used to determine the optimal subset of descriptors by combining regression with the genetic algorithm as an optimization method. The model showed the high accuracy, reaching a correlation factor of R2 as 0.71, 0.73 and 0.68 for the correlation between the calculated detonation velocity, pressure and melting temperature against reported values. It was validated extensively and compared to the Kamlet–Jacobs equation. The effect of ion composition on the thermal properties of energetic ionic liquids could be quantitatively analyzed through the developed model, to give an insight for the design of new energetic ionic liquids.
Highlights
Ionic liquids (ILs) have drawn considerate interest due to their unique properties such as high stability, high ionic conductivity, low toxicity, and structural diversity
ILs are widely applied in various fields, including electrochemical devices, synthesis, energy harvesters, bioengineering, and material science.[1–4]
Their low vapor pressure and hydrophobic nature are advantageous for the storage of energetically unstable materials
Summary
Ionic liquids (ILs) have drawn considerate interest due to their unique properties such as high stability, high ionic conductivity, low toxicity, and structural diversity. ILs are widely applied in various fields, including electrochemical devices, synthesis, energy harvesters, bioengineering, and material science.[1–4]. All, their low vapor pressure and hydrophobic nature are advantageous for the storage of energetically unstable materials. The ionic bonding between the cation and anion in ILs could be tailor-made, to give high energy density, by simple ion exchange and this process is easier as compared to traditional electrically neutral materials. Each of these cations and anions are “building blocks” for high-energy ionic liquids.[8,9]. Each of these cations and anions are “building blocks” for high-energy ionic liquids.[8,9] In this context, the ionic liquids could be designed as stable non-toxic alternatives and replace traditionally toxic and highly unstable energetic neutral materials such as TNT (2,4,6trinitrotoluene) and hydrazine.[10–14]
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