The role of crystal lattice free volume in nitramine detonation

Abstract

Crystal lattice free volumes, ΔV, of 22 nitramines introduced into relationships of maximal theoretical crystal densities (TMD), detonation velocities (D) and volume heats of explosives (ρ.Q). Values of all these characteristics increase with an increase in the ΔV values. However, more realistic dependencies for the TMD and D values are obtained by using correlations with ratio of the intrinsic molecular volume, Vint, to ΔV (i.e. Vint/ΔV), whereby the dependence on the D values reflects their similar relationship to a sum of the positive (VS,max) and negative (VS,min) extremes of the molecular surface electrostatic potentials (VS,Σ). Also, directly proportional linear relationships are specified between the VS,Σ values on the one hand, and the ΔV and Vint/ΔV values, on the other. It is stated that the crystal lattice free volumes might have a similar role in detonation of nitramines as the intermolecular force effect in their molecular crystals (they are as if representative of such forces).