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Theoretical Study on the High Energetic Properties of HMX/LLM-116 Cocrystals
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 Title & Authors
Theoretical Study on the High Energetic Properties of HMX/LLM-116 Cocrystals
Kim, Sung-Hyun; Ko, Yoo-Mi; Shin, Chang-Ho; Kim, Seung-Joon;
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 Abstract
The theoretical investigation has been performed to predict detonation velocity, detonation pressure, and thermodynamic stability of HMX/LLM-116 cocrystal. All possible geometries of HMX, LLM-116, and cocrystal have been optimized at the B3LYP/cc-pVTZ level of theory. The binding energy for the trigger bond and cluster has been calculated to predict the thermodynamic stability. The MP2 binding energies were obtained using single point energy calculation at the B3LYP optimized geometries, and the density has been calculated from monte carlo integration. The detonation velocity and detonation pressure have been calculated using Kamlet-Jacobs equation, while enthalpy has been predicted at the CBS-Q level of theory.
 Keywords
HMX/LLM-116 cocrystal;DFT;HEDM;Kamlet-Jacobs equation;
 Language
Korean
 Cited by
1.
Evaluation of the Appropriate Use of Characterization Methods for Differentiation between Cocrystals and Physical Mixtures in the Context of Energetic Materials, Crystal Growth & Design, 2017, 17, 2, 901  crossref(new windwow)
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