Jeong Keunhong, Jeon YongGoon, Kwon Soonmo
Department of Chemistry and WMD & Energy Research Laboratory, Korea Military Academy, Seoul, 01805, Republic of Korea.
J Mol Model. 2017 Sep;23(9):250. doi: 10.1007/s00894-017-3427-4. Epub 2017 Aug 2.
B3LYP, PBE, M06-2X, B2PLYP, BN2PLYP-D, ωB97X-D, and MP2 levels of theory, in combination with the 6-311++G(d,p) and cc-pVTZ basis sets were comprehensively assessed for their ability to reproduce experimental FOX-7 structural and detonation data. ωB97X-D/cc-pVTZ, B3LYP/cc-pVTZ, and M06-2X/cc-pVTZ provided highly accurate optimized structure predictions. M06-2X/cc-pVTZ and ωB97X-D/cc-pVTZ reproduced experimentally determined detonation properties (detonation velocity and detonation pressure) with high accuracy. The results of this study demonstrate that more accurate structure calculation levels provide more reliable detonation property predictions. Moreover, the results show that detonation property prediction is largely dependent on the calculation level. This investigation demonstrates that using a wide range of calculation levels enables the reliable prediction and modeling of novel types of HEDMs.
对B3LYP、PBE、M06 - 2X、B2PLYP、BN2PLYP - D、ωB97X - D和MP2等理论水平，结合6 - 311++G(d,p)和cc - pVTZ基组，全面评估了它们再现实验性FOX - 7结构和爆轰数据的能力。ωB97X - D/cc - pVTZ、B3LYP/cc - pVTZ和M06 - 2X/cc - pVTZ提供了高度准确的优化结构预测。M06 - 2X/cc - pVTZ和ωB97X - D/cc - pVTZ高精度地再现了实验测定的爆轰特性（爆速和爆压）。本研究结果表明，更精确的结构计算水平能提供更可靠的爆轰特性预测。此外，结果表明爆轰特性预测在很大程度上取决于计算水平。该研究表明，使用广泛的计算水平能够对新型高能炸药进行可靠的预测和建模。
