A computational strategy in consideration of the crystal surface structures for the crystal morphology prediction of energetic material

Abstract

A computational strategy in consideration of the crystal surface structures was proposed based on the attachment energy model to unravel of the effect of solvent on the crystal morphology. The proposed strategy is confirmed by its successful applications to predict the crystal morphology of FOX-7 growth in DMSO. The analysis results of the binding energy composition between the solvent and the crystal show that the adsorption of DMSO molecules on the surface with nitro groups is mainly through forming hydrogen bonds, whereas the adsorption on the surface with amino groups is mainly due to the van der Waals interaction.