MICROSCOPIC AND MACROSCOPIC LEVEL OF THE ERRORS FOR DETONATION CHARACTERISTICS CALCULATIONS - PEDIGREE OF THE ERRORS

The detonation velocity is one of the principal characteristics of ene rgetic materials. Therefore, computer search for structures of materia ls with high detonation velocity is a very urgent problem. We formulat ed the following task: to elaborate a concept of computer design and s ubsequent screening of target structures with high detonation velociti es. The present state of this concept and the operation of the program package are illustrated by computer generation of novel energetic com pounds, including caged skeletons. Using some optimum gross formulas, we use methods of mathematical chemistry for computer generation of is omeric structural formulas, which may correspond to potentially intere sting substances with high detonation velocity. Then, using different methods (mostly original) for estimating the properties of these compo unds, we calculate their physicochemical characteristics and recommend some of them for synthesis. We also analyzed the possible sources of errors during calculation of some detonation characteristics and deter mined the possible error ranges for the calculated properties at the m icro level (enthalpies of formation and molecular crystal densities). As a result, the total (macro level) errors in calculations of detonat ion parameters were determined.