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.

Salinity is a major abiotic factor affecting plant growth and secondary metabolism. However, no information is available about its effects on Schizonepeta tenuifolia Briq., a traditional Chinese herb. Here, we investigated the changes of plant growth, antioxidant capacity, glandular trichome density, and volatile exudates of S. tenuifolia exposed to salt stress (0, 25, 50, 75, 100 mM NaCl). Results showed that its dry biomass was reduced by salt treatments except 25 mM NaCl. Contents of antioxidants, including phenolics and flavonoids, increased at low (25 mM) or moderate (50 mM) levels, but declined at severe (75 and 100 mM) levels. On leaf surfaces, big peltate and small capitate glandular trichomes (GTs) were found. Salt treatments, especially at moderate and severe concentrations, enhanced the density of total GTs on both leaf sides. The most abundant compound in GT volatile exudates was pulegone. Under salinity, relative contents of this component and other monoterpenes decreased significantly; biosynthesis and accumulation of esters were enhanced, particularly sulfurous acid,2-ethylhexyl hexyl ester, which became the second major compound as salinity increased. In conclusion, salt stress significantly influenced the growth and secondary metabolism of S. tenuifolia, enabling us to study the changes of its pharmacological activities.

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.

A versatile host–guest driven explosive-oxidant inclusion strategy was proposed to develop advanced high-energy-density materials (HEDMs) with high detonation performances, low mechanical sensitivities and excellent combustion properties.