A computational strategy in consideration of the crystal surface structures for the crystal morphology prediction of energetic material
| Autor: | Fang Bao, Lijie Li, Chongchong She, Shaohua Jin, Shusen Chen, Huanmin Liu, Kun Chen, Wei Liu |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
Hydrogen bond Binding energy General Physics and Astronomy 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Energetic material 0104 chemical sciences Crystal symbols.namesake FOX-7 chemistry.chemical_compound Adsorption chemistry Chemical physics symbols Molecule Physical and Theoretical Chemistry van der Waals force 0210 nano-technology |
| Zdroj: | Chemical Physics Letters. 761:138026 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2020.138026 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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