COMPUTER-AIDED SCHEME FOR SIMULATION OF THERMAL DECOMPOSITION REACTIONS FOR ENERGETIC MATERIALS

摘要

Advantages of approach to computer simulation of thermal decomposition process has been demonstrated. Combinatorial enumeration of structures of source substances and intermediates and transformation rules application supply the reliable hypothetical mechanism about nitrocompounds thermolysis. Thermochemical estimation of generated reactions carried out by means of semi-empirical method PM3. Hypotheses about pentaerytridtetranitrate (PETN) thermal decomposition have been offered. Aside from well-known pathways a new reliable reactions have been discussed.