{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,23]],"date-time":"2026-09-23T11:12:00Z","timestamp":1790161920781,"version":"4.1.0"},"reference-count":48,"publisher":"American Chemical Society (ACS)","issue":"37","license":[{"start":{"date-parts":[[2026,9,10]],"date-time":"2026-09-10T00:00:00Z","timestamp":1788998400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,9,10]],"date-time":"2026-09-10T00:00:00Z","timestamp":1788998400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,9,10]],"date-time":"2026-09-10T00:00:00Z","timestamp":1788998400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"name":"2020-JCJQ project","award":["GFJQ2126-007"],"award-info":[{"award-number":["GFJQ2126-007"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,23]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Trinitromethyl-based green explosives have garnered extensive research interest by virtue of their high mass density, superior energy density, favorable oxygen balance, and eco-friendly properties. However, the development of new energetic materials remains challenging because experimental studies are costly, hazardous, time-consuming, and often inefficient, making it difficult to directly resolve microscopic initiation processes. Consequently, theoretical simulations are of great significance for guiding explosive design. Taking the representative trinitromethyl-based explosive 4-diazo-5-nitro-2-(trinitromethyl)\u20132,4-dihydro-3H-pyrazol-3-one as a model system, we developed a deep potential-based graph neural network potential for trinitromethyl energetic materials and established a framework for investigating their energetics, structural evolution, and hotspot-induced reaction mechanisms. The resulting model achieves near-density-functional-theory accuracy in energies and forces while accurately reproducing equation-of-state behavior and structural correlations. Moreover, it exhibits strong transferability to structurally related trinitromethyl-containing molecules. Reactive molecular dynamics simulations reveal a rearrangement-dominated initiation mechanism, in which intramolecular rearrangements and reversible isomerization precede extensive bond cleavage, followed by nitro-group elimination and ring-opening reactions. By combining first-principles accuracy with large-scale simulation capability, this work provides an efficient framework for studying trinitromethyl-based energetic materials and guiding the design of next-generation green explosives.<\/jats:p>","DOI":"10.1021\/acsami.6c13040","type":"journal-article","created":{"date-parts":[[2026,9,10]],"date-time":"2026-09-10T08:01:23Z","timestamp":1789027283000},"page":"50951-50964","source":"Crossref","is-referenced-by-count":0,"title":["A DeepMD-GNN Potential Reveals the Initiation Mechanism of a Trinitromethyl-Based Green Primary Explosive"],"prefix":"10.1021","volume":"18","author":[{"given":"Zihao","family":"Wei","sequence":"first","affiliation":[{"name":"Beijing University of Chemical Technology , , ,","place":["Beijing, China, 100029"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zi","family":"Li","sequence":"additional","affiliation":[{"name":"Institute of Applied Physics and Computational Mathematics and National Key Laboratory of Computational Physics , ,","place":["Beijing, China, 100088"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Huajie","family":"Song","sequence":"additional","affiliation":[{"name":"Institute of Applied Physics and Computational Mathematics and National Key Laboratory of Computational Physics , ,","place":["Beijing, China, 100088"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3142-1791","authenticated-orcid":true,"given":"Ziyu","family":"Hu","sequence":"additional","affiliation":[{"name":"Beijing University of Chemical Technology , , ,","place":["Beijing, China, 100029"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiaohong","family":"Shao","sequence":"additional","affiliation":[{"name":"Beijing University of Chemical Technology , , ,","place":["Beijing, China, 100029"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,10]]},"reference":[{"issue":"20","key":"2026092306073082700_cit1","doi-asserted-by":"publisher","first-page":"5165","DOI":"10.1021\/acs.orglett.5c01320","article-title":"Fused Azo-Bridged Triazolo-Pyridazine-Derived Energetic Materials","volume":"27","author":"Nehe","year":"2025","journal-title":"Org. 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