Molecule Dynamics Simulation of the Effects of Temperature and Vacancy Defects on the Eutectic Sensitivity of CL-20_TNT

Abstract

For contemporary applications, CL-20’s energy density is the highest of any explosive, but it has a very high susceptibility and very low stability. Eutectic techniques can successfully lower CL-20’s susceptibility. However, the eutectic susceptibility can be significantly impacted by the high temperature and many flaws found in its manufacture. By removing CL-20 molecules in Materials Studio (MS) using a molecular dynamics approach, a CL-20/TNT eutectic model with various vacancy concentrations was created in this study. Equilibrium state simulations of the model were run at various temperatures to determine the corresponding kinetic parameters. The susceptibility of CL-20/TNT eutectic-containing vacancy defects is found to increase with the increase in defect concentration and with the increase in temperature, which guides the study of CL-20’s stability and the reduction of susceptibility methods in engineering preparation. Cohesive energy density and binding energy are used at the molecular level as the evaluation criteria of the susceptibility at the macroscopic level.