Theoretical investigations on CL-20/ANTA co-crystal explosive via molecular dynamics method
Zhihong Yu,
Xiaolan Song,
Yi Wang
et al.
Abstract:In this study, we developed structural models of hexanitrohexaazaisowurtzitane (CL-20)/3-amino-5-nitro-1,2,4triazole (ANTA) with different molar ratios ranging from 4:1 to 1:4. We employed a combination of density functional theory and molecular dynamics simulations to investigate the surface electrostatic potential, binding energy, initiation bond length, radial distribution function, cohesive energy density, and mechanical properties of CL-20 and ANTA molecules, as well as the aforementioned models. Addition… Show more
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