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

• Autorzy: Jafari M. , Davtalab M. , Keshavarz M. H. , Esmaeilpour K. , Mosaviazar A. , Ghasemi M. A. , Amini M.

Identyfikatory

DOI

10.22211/cejem/90827

• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

heat of formation; condensed phase; triazolium-based; energetic ionic salt; safety

• Czasopismo: Central European Journal of Energetic Materials
• Rocznik: 2018
• Tom: Vol. 15, no. 3
• Strony: 501--515
• Opis fizyczny: Bibliogr. 47 poz., rys., tab.

Twórcy

autor

Jafari M.

• Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr P.O. Box 83145/115, Islamic Republic of Iran

autor

Davtalab M.

• Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr P.O. Box 83145/115, Islamic Republic of Iran

autor

Keshavarz M. H.

• Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr P.O. Box 83145/115, Islamic Republic of Iran

autor

Esmaeilpour K.

• Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr P.O. Box 83145/115, Islamic Republic of Iran

autor

Mosaviazar A.

• Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr P.O. Box 83145/115, Islamic Republic of Iran

autor

Ghasemi M. A.

• Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr P.O. Box 83145/115, Islamic Republic of Iran

autor

Amini M.

• Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr P.O. Box 83145/115, Islamic Republic of Iran

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Uwagi

Opracowanie rekordu w ramach umowy 509/P-DUN/2018 ze środków MNiSW przeznaczonych na działalność upowszechniającą naukę (2019).