Abstract
Finding new high-energy-density materials with desired properties has been intensely-pursued in recent decades. However, the contradictory relationship between high energy and low mechanical sensitivity makes the innovation of insensitive high-energy-density materials an enormous challenge. Here, we show how a materials genome approach can be used to accelerate the discovery of new insensitive high-energy explosives by identification of “genetic” features, rapid molecular design, and screening, as well as experimental synthesis of a target molecule, 2,4,6-triamino-5-nitropyrimidine-1,3-dioxide. This as-synthesized energetic compound exhibits a graphite-like layered crystal structure with a high measured density of 1.95 g cm−3, high thermal decomposition temperature of 284 °C, high detonation velocity of 9169 m s−1, and extremely low mechanical sensitivities (impact sensitivity, >60 J and friction sensitivity, >360 N). Besides the considered system of six-member aromatic and hetero-aromatic rings, this materials genome approach can also be applicable to the development of new high-performing energetic materials.
Highlights
Finding new high-energy-density materials with desired properties has been intenselypursued in recent decades
The property studies showed that the as-synthesized energetic compound was a promising insensitive high explosive (IHE) molecule with a high measured density (1.95 g cm−3), high thermal decomposition temperature (284 °C), high detonation velocity (9169 m s−1), and extremely low sensitivities to external stimuli such as impact, friction, and electrostatic spark
Before the computationally-guided design and rapid screening of new IHE molecules by a materials genome approach, the first challenge in this work is the identification of key material “genetic” features from those reported IHE molecules
Summary
Finding new high-energy-density materials with desired properties has been intenselypursued in recent decades. We show how a materials genome approach can be used to accelerate the discovery of new insensitive high-energy explosives by identification of “genetic” features, rapid molecular design, and screening, as well as experimental synthesis of a target molecule, 2,4,6-triamino-5-nitropyrimidine-1,3-dioxide. This as-synthesized energetic compound exhibits a graphite-like layered crystal structure with a high measured density of 1.95 g cm−3, high thermal decomposition temperature of 284 °C, high detonation velocity of 9169 m s−1, and extremely low mechanical sensitivities (impact sensitivity, >60 J and friction sensitivity, >360 N). The property studies showed that the as-synthesized energetic compound ( named as ICM-102) was a promising IHE molecule with a high measured density (1.95 g cm−3), high thermal decomposition temperature (284 °C), high detonation velocity (9169 m s−1), and extremely low sensitivities (like TATB) to external stimuli such as impact, friction, and electrostatic spark
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
