A study of solvent selectivity on the crystal morphology of FOX-7 via a modified attachment energy model

作者：Zhao, Qiangli; Liu, Ning; Wang, Bozhou^*; Wang, Wenliang^*

来源：RSC Advances, 2016, 6(64): 59784-59793.

DOI：10.1039/c6ra07129e

• MOLECULAR-DYNAMICS
• 1,1-DIAMINO-2,2-DINITROETHYLENE FOX-7
• THERMOCHEMICAL PROPERTIES
• THERMAL-BEHAVIOR
• DENSITY MATERIAL
• GROWTH
• TEMPERATURE
• ADDITIVES
• MECHANISM
• SURFACES

The crystal morphology of FOX-7 in different solvents was investigated via molecular dynamics simulations. A modified attachment energy (MEA) model was constructed by introducing surface chemistry terms and the associated topography of the habit crystal plane. Solvent has a large effect on the crystal morphology of FOX-7. The calculated results show that the crystal morphology of FOX-7 in vacuum is dominated by six faces, (0 1 1), (1 0 -1), (1 0 1), (1 1 -1), (0 0 2) and (1 10), while that in acetic acid is dominated by three faces, (1 1 -1), (0 1 1) and (1 0 1). The applicability of the model was successfully validated by the study of FOX-7 crystals grown from cyclohexanone, acetonitrile, H2O/DMF, and H2O/DMSO. All the predicted results are in good agreement with the experimental results. The crystal morphology of FOX-7 is variable in different crystallization solvents. H2O/DMF and H2O/DMSO are good choices for the solvent recrystallization of FOX-7. The results are useful for the formulation design of FOX-7.

• 出版日期2016
• 单位陕西师范大学; 西安近代化学研究所