Difference of Mixing and Cocrystallization of TNT and CL-20 Studied by Molecular Dynamics Simulation

摘要

For the purpose of studying the difference of mixing and cocrystallization of TNT(2, 4, 6-trinitrotoluene) and CL-20(2, 4, 6, 8, 10, 12-hexanitrohexaazaisowurtzitane), molecular dynamics simulation(MD) was performed within Discover code. After the equilibrium of the system, the average bond length of trigger bond(L_(ave)) is almost unchanged after mixing or cocrystallization. However, the largest bond length of trigger bond(L_(max)) of CL-20 in cocrystal is shorter than that of it in pure CL-20, indicting the cocrystal is more difficult to be detonated than CL-20. The L_(max) of TNT shows the same result. The cocrystal shows a larger cohesive energy density than composite ones, suggesting the cocrystal is more insensitive. Besides, trigger bond energy of cocrystal is larger than physical mixture of TNT and CL-20, suggesting the cocrystal is more insensitive. The mechanical properties show the cocrystal is more harder than pure TNT or CL-20, but has a weaker ductibility and tenacity.