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We have performed simulations utilizing the dispersion-corrected density functional theory method (DFT-D) as parametrized by Grimme on selected polymorphs of RDX (cyclotrimethylenetrinitramine). Additionally, we present the first experimental determination of the enthalpy of fusion (ΔHfus) of the highly metastable β-form of RDX. The characteristics of fusion for β-RDX were determined to be 186.7 ± 0.8 °C, 188.5 ± 0.4 °C, and 12.63 ± 0.28 kJ mol–1 for the onset temperature, peak temperature (or melting point), and ΔHfus, respectively. The difference in experimental ΔHfus for the α- and β-forms of RDX is 20.46 ± 0.92 kJ mol–1. Ambient-pressure lattice energies (EL) of the α- and β-forms of RDX have been calculated and are in excellent agreement with experiment. In addition the computationally predicted difference in EL (20.35 kJ mol–1) between the α- and β-forms is in excellent agreement with the experimental difference in ΔHfus. The response of the lattice parameters and unit-cell volumes to pressure for t...

Experimental and DFT-D Studies of the Molecular Organic Energetic Material RDX