Abstract:Molecular modelling is an appreciated tool that brings valuable data on physical and chemical characteristics of materials that eliminates the necessity of conducting any experiment. This method allows to calculate the performance of energetic molecules to be synthesized. In the work, the detonation parameters of the energetic organic compounds Pentaerythritol tetranitrate(PETN), Butanetriol trinitrate (BTTN), Trimetylolethane trinitrate (TMETN) and Diethyleneglycol dinitrate (DEGDN) has theoretically been cal… Show more
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