A Novel Method for Prediction of Impact Sensitivity of Quaternary Ammonium-based Eenergetic Ionic Liquids

Abstract

Impact sensitivity is an important safety parameter for the assessment of the hazards of working with new energetic compounds including ionic molecular energetic materials. This paper introduces two novel simple correlations to assess the impact sensitivity of quaternary ammonium-based energetic ionic liquids, which are based on the elemental composition of cations and anions divided by the molecular weight of a desired ionic liquid as well as the contribution of specific cations and anions. For 72 ionic molecular systems as a training set, the root mean square (rms) deviations of predictions for these models relative to experiment are 11 J and 6 J, respectively. The reliability of the models has also been tested for a further three ionic compounds containing complex structures, which give rms deviations of 12 J and 6 J, respectively, with respect to the measured data. The results of the current study indicate that the accuracy of this novel method for the prediction of the impact sensitivity of quaternary ammonium-based energetic ionic liquids is not necessarily enhanced by greater complexity.

A Simple Method for Predicting Friction Sensitivity of Quaternary Ammonium‐Based Energetic Ionic Liquids

“…No doubt that the inherent designability of EILs provides great opportunities for developing new generation EILs, which makes sensitivity of the target EILs reasonably predictable. Due to importance of sensitivity EILs, two studies have been done to investigate the relationship of impact sensitivity of EILs with (a) the maximum available heat of detonation, the amount of free space per molecule (or per formula unit) in the crystal lattice and specific features of the electrostatic potential on the molecular or ionic surface [6], and (b) prediction of im- pact sensitivity of an quaternary ammonium-based EILs through its molecular structure [7]. The purpose of this work is to introduce a novel correlation for prediction of friction sensitivity of quaternary ammonium-based EILs through the structure of their cations and anions.…”