Accurate Prediction of the Condensed Phase (Solid or Liquid) Heat of Formation of Triazolium-based Energetic Ionic Salts at 298.15 K

Abstract

A novel method is introduced for the reliable prediction of the condensed phase (solid or liquid) heat of formation (Δf H θ (c)) of triazolium-based energetic ionic salts (EISs) at 298.15 K. It is based on the influence of some specific elemental compositions of cations and anions as additive parts. Two correcting functions, as non-additive quantities, are also used to adjust the first part. The coefficients of the specific elemental compositions of cations and anions in the new correlation, with a negative sign as well as a negative correcting function in the triazolium-based EISs, can decrease the value of Δf H θ (c) for the corresponding EISs. The reported Δf H θ (c) values of 57 different triazolium-based EISs were used to derive the new model. For 34 triazolium-based EISs, where the outputs of quantum mechanical methods were available, the Root Mean Squared Error (RMSE) of the new model was 156.0 kJ/mol. Meanwhile, the RMSE of complicated quantum mechanical methods is very large, i.e. 298.0 kJ/mol. The high reliability of the new model was also confirmed for a further 5 complex triazolium-based EISs as compared to the results of quantum mechanical calculations.

A Novel Approach for Prediction of Sensitivity toward the Electrical Discharge of Quaternary Ammonium‐based Energetic Ionic Liquids or Salts

“…For neutral energetic compounds, their elemental compositions are important parameters for assessment of their electric spark sensitivities. [1f] It was found that elemental composition of some specific cations or anions are important for assessment of some properties of ionic liquids or salts such as density, glass transition temperature, heat of formation, thermal stability, and impact sensitivity . Moreover, the interaction between some specific cations or anions is also important, which may enhance or reduce electrostatic sensitivity of ionic energetic materials.…”

Simple Method for Predicting the Heats of Formation of Energetic Metal–Organic Frameworks

“…Due to the existence of various molecular interactions, polymorphism, and molecular packing in some solid materials, the prediction of the condensed phase HOFs is more difficult [29]. However, the condensed phase HOF of energetic compounds has been predicted by several group additivity (GA) [29], quantum mechanical (QM) [30], and quantitative structure-property relationships (QSPR) [31,32] methods. In GA methods, assemblages of neighboring atoms are defined as groups, and the enthalpy of the molecule is calculated by summing the contributions of these groups.…”