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- Title
Theoretical investigations on a novel CL-20/LLM-105 cocrystal explosive by molecular dynamics method.
- Authors
Hang, Gui-yun; Wang, Jin-tao; Wang, Tao; Shen, Hui-ming; Yu, Wen-li
- Abstract
The hexanitrohexaazaisowurtzitane/2,6-diamino-3,5-dinitropyrazine-1-oxide (CL-20/LLM-105) cocrystal models with different component ratios were established by the substitution method. The stability, sensitivity, energetic performance, and mechanical properties of CL-20, LLM-105, and CL-20/LLM-105 cocrystal models were predicted by the molecular dynamics method. The results show that the CL-20/LLM-105 cocrystal model with component ratio of 2:1 has the highest value of binding energy and is the most stable model. The cocrystal model has shorter trigger bond length than pure CL-20, but higher value of trigger bond energy and cohesive energy density, which implies that the sensitivity of cocrystal explosive is decreased. The cocrystal explosive has lower energy density than CL-20, but the cocrystal explosive with molar ratio of 10:1~2:1 still has high energy density and can be regarded as novel high energy density compound (HEDC). The tensile modulus, shear modulus, and bulk modulus of cocrystal models are decreased, Cauchy pressure is increased, meaning that the mechanical properties is improved. In a word, the CL-20/LLM-105 cocrystal explosive with component ratio of 2:1 has the best stability, lowest mechanical sensitivity, most desirable mechanical properties, and high energy density, it is very promising to become a novel HEDC.
- Subjects
BULK modulus; MODULUS of rigidity; ENERGY density; BINDING energy; CHEMICAL bond lengths; MOLECULAR crystals
- Publication
Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, Vol 141, Issue 4, p1
- ISSN
1432-881X
- Publication type
Article
- DOI
10.1007/s00214-022-02886-6