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Computational fluid dynamics (CFD) technology was employed to investigate the detonation characteristics of a green high-energy metal–organic framework (HE-MOF) material. Experimental work on this relatively new class of materials is limited. Therefore, high-fidelity large-eddy Simulation (LES) is performed to investigate the impact of the explosive on the shockwave propagation and the latter interaction with obstacles. First, we validate the numerical framework against the laboratory measurements carried out for trinitrotoluene (TNT). Among the HE-MOF materials, [Cu(Htztr) 2 (H 2 O) 2 ] n  is selected due to its appropriate explosive specifications owing to its special chemical structure. The real gas equation of state of Beker–Kistiakowsky–Wilson (BKW) is employed to account for large density change of air during the explosion. For LES, an extended solver is developed within the open-source OpenFOAM package. Supersonic flow visualization clearly shows positive reflected and incident pressure. Comparisons between the TNT and HE-MOF demonstrate higher blast wave intensity and larger affected area for HE-MOF at identical times. The results of the current study suggest that the HE-MOF produces an impulse 2.5 and 2.28 times greater than TNT in the non-obstructed and obstructed sides of the explosion, respectively.

Numerical prediction of impulse and overpressure for a green high energy metal organic framework (HE-MOF) using computational fluid dynamics