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Crystal structure and morphology of β-HMX in acetone: A molecular dynamics simulation and experimental study

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Abstract

Single crystals of β-Cyclotetramethylene tetranitramine (HMX) were prepared by the solvent evaporation method. The structure was then determined using infrared spectroscopy and single crystal X-ray diffraction. The modified attachment energy (AE) model was used to predict the morphologies of β-HMX in vacuum and in acetone. The morphology and sensitivity of HMX before and after recrystallization were characterized. The results of calculation showed that the (011) and (110) surfaces of β-HMX are of great morphological importance. The predicted β-HMX morphology agreed qualitatively with the SEM result. The sensitivity results show that recrystallization in acetone can effectively reduce the impact and friction sensitivities of β-HMX.

The modified attachment energy (AE) model was used to predict the morphologies of β-HMX in vacuum and in acetone, and compared with experimental morphology of HMX recrystallized in acetone. The results showed that the predicted β-HMX morphology (1a) agreed qualitatively with the SEM result (1b). Recrystallization in acetone can effectively reduce the impact and friction sensitivities of β-HMX.

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  1. The Second Department, Xi’an Modern Chemistry Research Institute, Xi’an, 710065, China

    JUN TAO & XIAOFENG WANG

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  1. JUN TAO
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TAO, J., WANG, X. Crystal structure and morphology of β-HMX in acetone: A molecular dynamics simulation and experimental study. J Chem Sci 129, 495–503 (2017). https://doi.org/10.1007/s12039-017-1250-1

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  • DOI: https://doi.org/10.1007/s12039-017-1250-1

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