Occupancy Model for Predicting the Crystal Morphologies Influenced by Solvents and Temperature, and Its Application to Nitroamine Explosives

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• 作者：Chaoyang Zhang ; Chunliang Ji ; Hongzhen Li ; Yang Zhou ; Jinjiang Xu ; Ruijuan Xu ; Jie Li ; Yunjun Luo
• 刊名：Crystal Growth & Design
• 出版年：2013
• 出版时间：January 2, 2013
• 年：2013
• 卷：13
• 期：1
• 页码：282-290
• 全文大小：680K
• 年卷期：v.13,no.1(January 2, 2013)
• ISSN：1528-7505

文摘

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.