A computational strategy in consideration of the crystal surface structures for the crystal morphology prediction of energetic material

Chongchong She, Kun Chen*, Shaohua Jin, Lijie Li, Shusen Chen, Huanmin Liu, Wei Liu, Fang Bao

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

A computational strategy in consideration of the crystal surface structures was proposed based on the attachment energy model to unravel of the effect of solvent on the crystal morphology. The proposed strategy is confirmed by its successful applications to predict the crystal morphology of FOX-7 growth in DMSO. The analysis results of the binding energy composition between the solvent and the crystal show that the adsorption of DMSO molecules on the surface with nitro groups is mainly through forming hydrogen bonds, whereas the adsorption on the surface with amino groups is mainly due to the van der Waals interaction.

Original languageEnglish
Article number138026
JournalChemical Physics Letters
Volume761
DOIs
Publication statusPublished - 16 Dec 2020

Keywords

  • AE model
  • FOX-7
  • Morphology
  • Surface structure

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