Calculation of detonation properties of chno explosives using mopac archive files as inputs
Анотація
Recently, application of the Kamlet-Jacobs (K-J) empirical scheme for prediction of detonation properties of energetic materials (EMs) was shown as an effective tool for a fast estimation of a pool of the most promising molecular structures for a high-level treatment [1]. The K-J scheme assumes two quantities, solid state enthalpy of formation ΔHf and crystal density dc, are calculated. In this context, semi-empirical method PM7 [2] is very attractive and was recently applied for calculation of the gas-phase ΔHf of EMs.
Посилання
Bondarchuk, S. V. Ind. Eng. Chem. Res. 2021, 60, 1952-1961.
Stewart, J. J. P. J. Mol. Mod. 2013, 19, 1-32.
Christopher, I. L.; Michalchuk, A. A. L.; Pulham, C. R.; Morrison, C. A. Front. Chem. 2021, 9, 726357.
Stewart, J. J. P. MOPAC2016, Version: 22.097W; Available at http://openmopac.net/
