The Molecular Modeling of Detonating and Explosive Processes Based on the Activated Complex Theory

The present paper offers a molecular model of explosive and detonating processes based on the activated complex theory (a transition state theory). It is demonstrated that bond breaking within a molecule of an explosive occurs not simultaneously but successively with the formation of various intermediate complexes. Formal decay schemes of a classical 2, 4, 6-trinitrotoluol explosive are presented, detonation speeds at different temperatures at the detonation wave front are calculated. It is shown that the main factor which influences the speed of a detonating process is the temperature at the detonation wave front. The design 2, 4, 6-trinitrotoluol detonation speed falls within the range of 7 000 – 8 000 m/s that conforms to the experimental value. It is shown that at the temperatures of 4000 – 4500K qualitative and quantitative changes in the detonation mechanism take place. At the detonation wave front it is necessary to mark out limiting stages of the process, i.e. the time of particle (atoms) motion before the activated complex formation and the bond breaking time. The solution of the differential equations system of the kinetics process makes it possible to forecast a quantitative and qualitative composition of explosion products.