Crystal(编程语言)
计算生物学
化学
纳米技术
组合化学
材料科学
计算机科学
生物
程序设计语言
作者
Hui Li,Lei Zhang,Natan Petrutik,Kangcai Wang,Qing Ma,Daniel Shem‐Tov,Fengqi Zhao,Michael Gozin
出处
期刊:ACS central science
[American Chemical Society]
日期:2019-12-27
卷期号:6 (1): 54-75
被引量:90
标识
DOI:10.1021/acscentsci.9b01096
摘要
Extensive density functional theory (DFT) calculation and data analysis on molecular and crystal level features of 60 reported energetic materials (EMs) allowed us to define key descriptors that are characteristics of these compounds’ thermostability. We see these descriptors as reminiscent of “Lipinski’s rule of 5”, which revolutionized the design of new orally active pharmaceutical molecules. The proposed descriptors for thermostable EMs are of a type of molecular design, location and type of the weakest bond in the energetic molecule, as well as specific ranges of oxygen balance, crystal packing coefficient, Hirshfeld surface hydrogen bonding, and crystal lattice energy. On this basis, we designed three new thermostable EMs containing bridged, 3,5-dinitropyrazole moieties, HL3, HL7, and HL9, which were synthesized, characterized, and evaluated in small-scale field detonation experiments. The best overall performing compound HL7 exhibited an onset decomposition temperature of 341 °C and has a density of 1.865 g cm–3, and the calculated velocity of detonation and maximum detonation pressure were 8517 m s–1 and 30.6 GPa, respectively. Considering HL7’s impressive safety parameters [impact sensitivity (IS) = 22 J; friction sensitivity (FS) = 352; and electrostatic discharge sensitivity (ESD) = 1.05 J] and the results of small-scale field detonation experiments, the proposed guidelines should further promote the rational design of novel thermostable EMs, suitable for deep well drilling, space exploration, and other high-value defense and civil applications.
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