2ème atelier international
J. Phys. IV France 05 (1995) C4-505-C4-517
"Microscopic" and "Macroscopic" Level of the Errors for Detonation Characteristics Calculations : Pedigree of the ErrorsT.S. Pivina, E.A. Arnautova, M.S. Molchanova and V.V. Shcherbukhin
N.D. Zelinsky, Institute of Organic Chemistry, Russian Academy of Sciences, Moscow 117913, Russia
The detonation velocity is one of the principal characteristics of energetic materials. Therefore, computer search for structures of materials with high detonation velocity is a very urgent problem. We formulated the following task : to elaborate a concept of computer design and subsequent screening of target structures with high detonation velocities. The present state of this concept and the operation of the program package are illustrated by computer generation of novel energetic compounds, including caged skeletons. Using some optimum gross formulas, we use methods of mathematical chemistry for computer generation of isomeric structural formulas, which may correspond to potentially interesting substances with high detonation velocity. Then, using different methods (mostly original) for estimating the properties of these compounds, 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 determined the possible error ranges for the calculated properties at the micro level (enthalpies of formation and molecular crystal densities). As a result, the total (macro level) errors in calculations of detonation parameters were determined.
© EDP Sciences 1995