- Tytuł:
- 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. - Powiązania:
- https://bibliotekanauki.pl/articles/358232.pdf
- Data publikacji:
- 2018
- Wydawca:
- Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
- Tematy:
-
heat of formation
condensed phase
triazolium-based
energetic ionic salt
safety - Opis:
- 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.
- Źródło:
-
Central European Journal of Energetic Materials; 2018, 15, 3; 501-515
1733-7178 - Pojawia się w:
- Central European Journal of Energetic Materials
- Dostawca treści:
- Biblioteka Nauki
Artykuł