Wang Hao-Ran, Zhang Chong, Hu Bing-Cheng, Ju Xue-Hai
School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, People's Republic of China.
J Mol Model. 2021 Mar 2;27(3):100. doi: 10.1007/s00894-021-04712-5.
Significant progress has been made in the synthesis of nitrogen-rich high-energy salts by pairing pentazolate anion (cyclo-N) with different cations since cyclo-N was synthesized. It is difficult to screen out cyclo-N salts with high energy quickly and effectively in experiment, while theoretical research can realize this goal. Herein, nineteen high-energy salts, which were composed of tetrazole cation and cyclo-N anion, were designed. And their properties were studied via density functional theory and volume-based thermodynamic methods. The results indicate that most salts have high densities, low sensitivities, and good detonation properties. In particular, salt 14 (ρ = 1.802 g/cm, ΔH = 1058.4 kJ/mol, D = 9.38 km/s, P = 39.10 GPa, h = 44.92 cm) exhibits excellent detonation performance (approximating that of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20)) superior to 1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), and lower impact sensitivity than CL-20 or HMX. Hence salt 14 is regarded as promising candidates for high-performance energetic materials.
自合成五唑阴离子（环 - N）以来，通过将其与不同阳离子配对来合成富氮高能盐取得了重大进展。在实验中难以快速有效地筛选出高能环 - N盐，而理论研究可以实现这一目标。在此，设计了由四唑阳离子和环 - N阴离子组成的19种高能盐。并通过密度泛函理论和基于体积的热力学方法研究了它们的性质。结果表明，大多数盐具有高密度、低感度和良好的爆轰性能。特别是盐14（ρ = 1.802 g/cm，ΔH = 1058.4 kJ/mol，D = 9.38 km/s，P = 39.10 GPa，h = 44.92 cm）表现出优异的爆轰性能（接近2,4,6,8,10,12 - 六硝基 - 2,4,6,8,10,12 - 六氮杂异伍兹烷（CL - 20）），优于1,3,5,7 - 四硝基 - 1,3,5,7 - 四氮杂环辛烷（HMX），且冲击感度低于CL - 20或HMX。因此，盐14被认为是高性能含能材料的有前途的候选物。
