Abstract
The spiral growth model was applied to predict the crystal morphology of 2,2′,4,4′,6,6′-hexanitrostilbene (HNS). We selected solvents of N,N-dimethylformamide (DMF), N-methyl pyrrolidone (NMP), and nitric acid (NA) to control the crystal morphologies of HNS. Molecular dynamic simulations were used to relax the constructed interface model. The relative growth rate of important face is calculated by the spiral growth expression. The predicted crystal shapes are flaky in three solvents. Only (100), (001), and (011) faces are generated in DMF, NMP, and NA. The aspect ratios of the predicted HNS crystal morphologies in DMF, NMP, and NA are 23.00, 15.45, and 4.85, respectively. In addition, we analyzed the properties on each face using periodic bond chain, molecular arrangement, and roughness model. The excellent agreement between the predicted morphologies and the experimental images is clearly evident. These simulation results can provide guidance for the recrystallization of HNS.
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Acknowledgments
L. Song thanks the Innovation Postgraduate Research & Practice Innovation Program of Jiangsu Province for supporting this work.
Funding
This work was supported by Guangdong Provincial Key Laboratory of Computational Science and Material Design (No. 2019B030301001) and Guangdong Innovation Research Team Project (No. 2017ZT07C062).
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Song, L., Zhao, FQ., Xu, SY. et al. Crystal morphology prediction of 2,2′,4,4′,6,6’-hexanitrostilbene (HNS) by molecular scale simulation. J Mol Model 26, 213 (2020). https://doi.org/10.1007/s00894-020-04474-6
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DOI: https://doi.org/10.1007/s00894-020-04474-6