Substances explosive properties formation

Abstract

Formation mechanisms of substances explosive properties based on the supramolecular structure prediction were studied and the appropriate analytical index was developed. The explosiveness index Kр was introduced based on the "melting ease" parameter, taking into account the equivalent length nСeq of the smallest supramolecular structure in the cluster form. The model performance was tested for the simplest explosive – nitromethane and similar compounds. It is shown that for values of the index Kр<1, combustible substances are not capable of the detonation, and for Kр>1, this index is proportional to the explosives detonation velocity. According to the presence of the explosive properties oscillation, using the example of alkanes homologous series, a connection was established with supramolecular structure features of the substance in the solid state. It is explained that such oscillation is the phenomenon consequence of molecules "evenity-oddity" in a homologous series and indicates the transition in the flame front of a substance to a solid state. It is proposed to consider the spread of the defla-gration and detonation combustion as different mechanisms of clustering in the flame front. A model is considered that for combustible substances due to the pressures in the flame front, the condensation or peroxide clustering can occur in a similar way to their clustering during the phase transition to the solid state at the melting temperature, which involves the formation of supramolecular polymer-like structures that are easier to condense under increased pressure in flame front. It has been proven that the difference between the detonation process of combustible mixtures and the detonation of explosive compounds is the need for a phase transition to a condensed state in the substance clusters form or its peroxides.