Computer code to predict the heat of explosion 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.…”

MATEO: A software package for the molecular design of energetic materials

“…Indeed, remarkably accurate values of Q have been recently obtained for a set of twenty explosives using the LOTUSES software [17], with calculated values Q LOT within about 600 J/g (10%) from experiment Q exp for various solid and liquid explosives. This result is unexpected in view of the approximations involved, namely the K-W rules and the decomposition of the formation enthalpies of liquid and solid explosives into additive group contributions [51].…”

“…No such software has been reported yet. However, it is of interest to compare MATEO with two recent programs, LOTUSES [14][15][16][17] and EDPHT [18], also aimed at providing chemists with efficient tools to assess target molecules as potential energetic compounds.…”

“…[17] for the meaning of the acronyms). To get further insight into the relative reliability of various procedures to predict the heat of explosion, this property was calculated on the basis of the K-W rules combined with three sets of values for heats of formation: (1) experimental values; (2) LOTUSES values; and (3) values obtained as the differences between RM1 gas phase enthalpies and sublimation enthalpies derived from atomic charges based on electronegativity equalization [36], according to the default RM1-EEM model used by MATEO for neutral compounds and outlined in Section 3.2.…”

Improved method for prediction of density of energetic compounds using their molecular structure

“…Once heat of formation in the condensed phase and density had been predicted with a reasonable accuracy, explosive performances can be calculated with computer codes or empirical methods [1][2][3][4][5][6][7]. Using reliable predictive methods, new candidate molecules can be synthesized, characterized, and formulated [8][9][10].…”