Ren Fu-de, Sun Kang-Bo
School of Chemical Engineering and Technology, North University of China, Taiyuan, 030051, China.
School of Equipment Engineering, Shenyang Ligong University, Shenyang, 110159, China.
J Mol Model. 2021 Nov 13;27(12):352. doi: 10.1007/s00894-021-04978-9.
In order to obtain the more reliable impact sensitivities of CL-20 in the external electric fields, the calculation scheme for the sensitivities shown in the paper published in Journal of Molecular Modeling (entitled "Theoretical prediction of the trigger linkage, cage strain and explosive sensitivity of CL-20 in the external electric fields") was re-evaluated. We found that the model with the averages of the surface electrostatic potentials (ESPs) ([Formula: see text] and [Formula: see text]) may be more suitable for predicting the impact sensitivity of the cage-shaped CL-20 than those containing the variabilities of the surface ESPs ([Formula: see text] and [Formula: see text]) or the balance of charges (ν).
为了获得六硝基六氮杂异伍兹烷（CL-20）在外部电场中更可靠的撞击感度，对发表于《分子模拟杂志》（题为“六硝基六氮杂异伍兹烷在外部电场中的引发键、笼状应变和爆炸感度的理论预测”）一文中所示的感度计算方案进行了重新评估。我们发现，采用表面静电势（ESP）平均值（[公式：见正文]和[公式：见正文]）的模型可能比包含表面ESP变化量（[公式：见正文]和[公式：见正文]）或电荷平衡（ν）的模型更适合预测笼状CL-20的撞击感度。
