In:
Molecules, MDPI AG, Vol. 27, No. 12 ( 2022-06-10), p. 3755-
Abstract:
The crystal and molecular structures, intermolecular interactions, and energy of CL-20, HATO, and FOX-7 were comparatively predicted based on molecular dynamic (MD) simulations. By comparison, the 2D fingerprint plot, Hirshfeld surface, reduced density gradient isosurface, and electrostatic potential surface were studied to detect the intermolecular interactions. Meanwhile, the effects of vacuum and different solvents on the crystal habit of CL-20, HATO, and FOX-7 were studied by AE and MAE model, respectively. The energy calculation was also analysed based on the equilibrium structures of these crystal models by MD simulations. Our results would provide fundamental insights for the crystal engineering of energetic materials.
Type of Medium:
Online Resource
ISSN:
1420-3049
DOI:
10.3390/molecules27123755
Language:
English
Publisher:
MDPI AG
Publication Date:
2022
detail.hit.zdb_id:
2008644-1
