Theoretical investigation to predict properties of CL-20/HMX cocrystal explosive with adulteration crystal defect: a molecular dynamics (MD) study
Theoretical Chemistry Accounts（2024）
Abstract
To explore the effects of adulteration crystal defect on performances of hexanitrohexaazaisowurtzitane/octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (CL-20/HMX) cocrystal explosive, the CL-20/HMX cocrystal model was established based on its lattice parameters. Besides, defective CL-20/HMX cocrystal models with adulteration ratios of 1.85
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Key words
Hexanitrohexaazaisowurtzitane/octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (CL-20/HMX) cocrystal explosive,Adulteration crystal defect,Trigger bond,Cohesive energy density,Molecular dynamics
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