Thermochemical functions for gas-phase, 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX), its condensed phases, and its larger reaction products

摘要: Abstract 1,3,5,7-Tetranitro-1,3,5,7-tetraazacyclooctane (HMX) is a major component of many explosives and propellants. Chemical kinetic simulations the reactions HMX require knowledge its enthalpy, entropy, heat capacity in gas-phase condensed phases. While some experimental measurements are available, most available thermochemical information has been obtained by analogy with smaller species, RDX, reaction products. Using Hartree-Fock method 6-31G∗ basis set we have calculated structures, vibrational frequencies, bond strengths for isolated molecule two This, data, allows us to calculate relevant parameters these species. With this published sublimation pressure, phase change enthalpies, capacities, also data three phases HMX: β-HMX, δ-HMX liquid HMX. We present both JANAF CHEMKIN format. compare current calculations previous estimates.