FUNCTIONAL MODELING OF THE FIRE-RISK AND EXPLOSIVE PROPERTIES OF STRAINED HYDROCARBONS
This paper presents a modeling of fire and explosive properties of strained cyclic hydrocarbons - cyclopropene, cyclopropane, tetrahedrane, bicyclo[[1.1.0]butane, cyclobutane, propellan, bicyclopentane, spiro[2.2]pentane, prismane, cubane, 3-rotan and perspirocyclopropane[3]rotan. Calculations of concentration flammability limits (CFL) are made in two models - interpolation and molecular. It is shown, that the calculations of CFL made by interpolation model are unacceptable for the strained molecular structures. Substances of strained molecular structure with the enthalpy of formation greater than zero have wide concentration flammability limits. In detonation regime collapse of compounds of cyclopropene, tetrahedrane, propellan, prismane and cubane with the formation of graphite and hydrogen specific energy decay characteristics (decay enthalpy and velocity of the detonation wave) exceed specific energy characteristics of trinitrotoluene (TNT). We propose a parameter that characterizes the explosive properties of strained compounds - the minimum pressure at which the substance can decay in the absence of an oxidizing agent in the system.