Computer simulation for prediction of performance and thermodynamic parameters of high energy materials

Synthesis, characterization and thermolysis studies on new derivatives of 2,4,5-trinitroimidazoles: Potential insensitive high energy materials

“…The impact and friction sensitivity studies of bench mark explosives such as RDX and TNT was also carried out under identical conditions to validate the data obtained for the newly synthesized compounds. The explosive properties of the synthesized compounds have been computed using Linear Output Thermodynamic User friendly Software for Energetic Systems (LOTUSES) code [34][35][36][37]. The results are compared with the well-known HEMs.…”

Prediction of heat of formation and related parameters of high energy materials

“…The search of energetic materials is best carried out presently using thermodynamics and molecular engineering approaches, which help in designing promising HEMs. In the recent past, theoretical calculations to predict detonation behaviour of explosives have evinced great interest [3][4][5]. Theoretical screening of notional materials allows for identification of promising candidates for additional study and elimination of poor candidates from further consideration, and thus reducing costs associated with synthesis and evaluation of the materials [6][7][8].…”

Synthesis, characterization and thermolysis studies on 3,7-dinitro-1,3,5,7-tetraazabicyclo[3,3,1]nonane (DPT): A key precursor in the synthesis of most powerful benchmark energetic materials (RDX/HMX) of today

“…The crystal morphology was recorded using Scanning Electron Microscope (SEM) Instrument of Philips (FEI XL-30 model). The performance parameters of the synthesized compounds were predicted using Linear Output Thermodynamic User Friendly Software for Energetic Systems (LOTUSES) code [11]. Geometrical parameters were calculated using Gaussian'03 package [12].…”