Molecular dynamics (MD) simulation was conducted to research the effect of temperature (200–350 K) on the thermal stability, sensitivity, and mechanical properties of 1-AMTN (1-amino-3-methyl-1,2,3-triazoliumnitrate), CL-20 (2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazai-sowurtzitane), cocrystal, and composite explosive. The binding energy, the maximum trigger bond length ( L N − NO 2 $$ {L}_{N-{NO}_2} $$ ), and cohesive energy density (CED), as well mechanical properties of the pure CL-20, 1-AMTN, cocrystal, and composite, were got and contrasted. The results demonstrate that temperature has a great influence on the binding capacity between CL-20 and 1-AMTN molecules in the cocrystal. The binding energies decrease with the rising temperature and the cocrystal has larger values than those of mixture. The L N − NO 2 $$ {L}_{N-{NO}_2} $$ of all models increases and the CEDs decrease with the rising temperature, demonstrating that their sensitivities increase. While the L N − NO 2 $$ {L}_{N-{NO}_2} $$ values of cocrystals are all smaller than those of CL-20 and the CED values are all between those of CL-20 and 1-AMTN, indicating that the sensitivity has been reduced through co-crystallization. The mechanical properties of all models have an evident downtrend. Simultaneously, the tensile modulus (E), bulk modulus (K), and shear modulus (G) values of the cocrystal model are between those of CL-20 and 1-AMTN at the same temperature, thus co-crystallization can weaken the brittleness and enhance the ductility of CL-20. Compared with the mixture, the cocrystal has better ductility and stability.

中文翻译：

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2,4,6,8,10,12-hexanitro-2,4,6,8,10,12 hexaazai-sowurtzitane (CL-20)/1-的结构、稳定性、灵敏度和机械性能的理论计算氨基-3-甲基-1,2,3-硝酸三唑鎓（1-AMTN）共晶及其混合物

进行分子动力学 (MD) 模拟以研究温度 (200–350 K) 对 1-AMTN（1-氨基-3-甲基-1,2,3-三唑鎓硝酸盐）的热稳定性、灵敏度和机械性能的影响), CL-20 (2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazai-sowurtzitane)，共晶，复合炸药。结合能、最大触发键长 ( LN − NO 2 $$ {L}_{N-{NO}_2} $$ ) 和内聚能密度 (CED)，以及纯 CL-20 的机械性能、1-AMTN、共晶和复合物，得到对比。结果表明，温度对共晶中 CL-20 和 1-AMTN 分子之间的结合能力有很大影响。结合能随温度升高而降低，且共晶的值大于混合物的值。所有模型的 LN − NO 2 $$ {L}_{N-{NO}_2} $$ 增加，CEDs 随温度升高而减少，表明它们的灵敏度增加。而共晶的 LN − NO 2 $$ {L}_{N-{NO}_2} $$ 值均小于 CL-20，CED 值均介于 CL-20 和 1-AMTN 之间，表明通过共结晶降低了灵敏度。所有型号的力学性能都有明显的下降趋势。同时，共晶模型的拉伸模量（E）、体积模量（K）和剪切模量（G）值在相同温度下介于CL-20和1-AMTN之间，因此共结晶可以削弱脆性并提高CL-20的延展性。与混合物相比，共晶具有更好的延展性和稳定性。