We investigated structural and energetic properties of the ammonium perchlorate (AP) crystal in bulk and at interfaces using molecular dynamics (MD) simulations and density functional theory (DFT) calculations. Thermal rotations and distributions of ammonium and perchlorate ions in the bulk AP crystal and near surfaces were analyzed. We also calculated surface energies of six different surfaces of the AP crystal and found that (210), (010), and (001) surfaces have the three lowest surface energies. We performed dynamic debonding and tensile deformation simulations to create (100), (010), and (001) surfaces. Clean and well-defined (001) surfaces were formed in agreement with experimental observations. Our results suggest that the investigation of the surface energy and dynamic formations of surfaces with MD simulations can be a useful approach to predict the morphology of molecular crystals to complement accurate DFT calculations.

Computational study of ammonium perchlorate in bulk and at interfaces

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