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Molecular Modeling and Prediction of RDX Crystal Morphology
Author(s): 
Pages: 583-588
Year: Issue:  5
Journal: Chinese Journal of Energetic Materials

Keyword:  physical chemistry135-trinitro-135-triazacyclohexane(RDX)crystal morphologyBFDH modelAE modelsurface structure;
Abstract: The crystal morphology ofα-RDX was predicted by using Bravais-Friedel-Donnary-Harker( BFDH) and attachment energy (AE) models.Results show that the crystal important growth surfaces are morphologically (111), (020), (002), (200) and (210), in which, (111) is the most important growth surface.The analyses of the crystal growth surface structures of RDX show that (002), (200) and (111) are polar, while (020) is a non-polar surface.(210) has the strongest polarity among five growth surfaces.It can be predicted that in the polar solvent, (210) will be morphologically important growth surface and the importance of (111) is reduced, while (020) is come to be disappeared.The recrystallization experiment in acetone solvent of RDX indicates that (210), (111), (002) and (200) are revealed on the finally RDX crystal morphology, whereas (020) is disappeared.
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