Accelerating the discovery of insensitive high-energy-density materials by a materials genome approach

TLDR

Finding new high‑energy‑density materials with desired properties has been intensely pursued, but 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 accelerate the discovery of new insensitive high‑energy explosives by identifying genetic features, enabling rapid molecular design and screening, and experimentally synthesizing a target molecule. The approach uses a materials genome framework to identify genetic features, perform rapid molecular design and screening, and synthesize 2,4,6‑triamino‑5‑nitropyrimidine‑1,3‑dioxide. The synthesized compound has a graphite‑like layered crystal structure, a density of 1.95 g cm⁻³, a thermal decomposition temperature of 284 °C, a detonation velocity of 9169 m s⁻¹, and extremely low mechanical sensitivities (impact >60 J, friction >360 N).

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.