Occupancy Model for Predicting
the Crystal Morphologies Influenced by Solvents and Temperature, and
Its Application to Nitroamine Explosives
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Abstract
A new occupancy model for predicting the crystal morphologies
influenced by solvent and temperature is proposed. In the model, the
attachment energy is corrected by a relative occupancy, which is the
occupancy of a solute molecule relative to the total ones of a solute
molecule and a solvent molecule. The occupancy is defined proportional
to the averaged interaction energy between a solute or solvent molecule
and a crystal surface. The validity of the model is confirmed by its
successful applications to predict the crystal morphologies of a class
of well-known nitroamino explosives hexahydro-1,3,5-trinitro-1,3,5-
triazine, octahydro-1,3,5,7-tertranitro-1,3,5,7-tetrazocine and 2,4,6,8,10,12-hexanitrohexaaz-aisowurtzitane
grown in solution. Furthermore, the applications of this model regarding
concentration, molecular diffusion ability in solution, and mixed
solvents are prospected