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- Title
Study on phonon spectra and heat capacities of CL-20/MTNP cocrystal and co-formers by density functional theory method.
- Authors
Guo, Rong; Tao, Jun; Duan, Xiao-Hui; Wu, Chao; Li, Hong-Zhen
- Abstract
The phonon spectra and heat capacities of 2, 4, 6, 8, 10, 12-hexanitrohexaazaisowurtzitane/1-methyl-3, 4, 5-trinitropyrazole (CL-20/MTNP) cocrystal and co-formers were calculated in the framework of DFT. By analyzing the phonon density of states (DOS), the energy flow directions and trigger bonds of cocrystal and co-formers have been obtained and the microscopic physical nature was revealed for thermal decomposition mechanism, detonation performance, and sensitivity. For CL-20/MTNP cocrystal, the phonon number of "doorway" modes and the characteristic vibrational frequencies Δωd are between those of its co-formers, which can provide the microscopic understanding for the ordering of impact sensitivity at experiment, ε-CL-20 > CL-20/MTNP > MTNP. In CL-20/MTNP cocrystal, more phonons and stronger phonon DOS peaks of CL-20 molecules than those of MTNP molecules mean cocrystalʼs detonation performance is mainly dominated by CL-20 molecules. The heat capacities obtained by the Debye model rise with elevated temperatures at 0–600 K and the order is ε-CL-20 > CL-20/MTNP > MTNP.
- Subjects
DENSITY functionals; HEAT capacity; DENSITY functional theory; PHONONS; DETONATION waves; DENSITY of states
- Publication
Journal of Molecular Modeling, 2020, Vol 26, Issue 6, p1
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-020-04415-3