{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,9]],"date-time":"2026-10-09T09:49:28Z","timestamp":1791539368983,"version":"4.3.4"},"reference-count":24,"publisher":"Springer Science and Business Media LLC","issue":"11","license":[{"start":{"date-parts":[[2026,10,9]],"date-time":"2026-10-09T00:00:00Z","timestamp":1791504000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2026,10,9]],"date-time":"2026-10-09T00:00:00Z","timestamp":1791504000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2026,11]]},"DOI":"10.1007\/s00894-026-06988-x","type":"journal-article","created":{"date-parts":[[2026,10,9]],"date-time":"2026-10-09T08:58:23Z","timestamp":1791536303000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["ReaxFF molecular dynamics study on the decomposition mechanism of AlH3 in NO2\u00a0gaseous environment"],"prefix":"10.1007","volume":"32","author":[{"given":"Jun","family":"Jiang","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shui-Ping","family":"Zhou","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiang","family":"Hu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nian","family":"Yang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sen","family":"Xu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xue-Hai","family":"Ju","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,10,9]]},"reference":[{"key":"6988_CR1","doi-asserted-by":"publisher","first-page":"681","DOI":"10.1007\/s10573-005-0080-5","volume":"41","author":"LT De Luca","year":"2005","unstructured":"De Luca LT, Galfetti L, Severini F, Meda L, Marra G, Vorozhtsov AB, Sedoi VS, Babuk VA (2005) Burning of nano-aluminized composite rocket propellants. Combust Explos Shock Waves 41:681\u2013692. https:\/\/doi.org\/10.1007\/s10573-005-0080-5","journal-title":"Combust Explos Shock Waves"},{"key":"6988_CR2","doi-asserted-by":"publisher","first-page":"471","DOI":"10.2514\/1.36490","volume":"25","author":"K Jayaraman","year":"2009","unstructured":"Jayaraman K, Anand KV, Bhatt DS, Chakravarthy SR, Sarathi R (2009) Production, characterization, and combustion of nanoaluminum in composite solid propellants. J Propul Power 25:471\u2013481. https:\/\/doi.org\/10.2514\/1.36490","journal-title":"J Propul Power"},{"key":"6988_CR3","doi-asserted-by":"publisher","DOI":"10.1016\/j.cej.2021.129753","volume":"421","author":"M Yu","year":"2021","unstructured":"Yu M, Zhu Z, Li H-P, Yan Q-L (2021) Advanced preparation and processing techniques for high energy fuel AlH3. Chem Eng J 421:129753. https:\/\/doi.org\/10.1016\/j.cej.2021.129753","journal-title":"Chem Eng J"},{"key":"6988_CR4","doi-asserted-by":"publisher","first-page":"428","DOI":"10.1016\/j.jechem.2020.02.008","volume":"52","author":"H Liu","year":"2021","unstructured":"Liu H, Zhang L, Ma H, Gou C, Luo H, Wang X, Huang X, Lan Z, Guo J (2021) Aluminum hydride for solid-state hydrogen storage: structure, synthesis, thermodynamics, kinetics, and regeneration. J Energy Chem 52:428\u2013440. https:\/\/doi.org\/10.1016\/j.jechem.2020.02.008","journal-title":"J Energy Chem"},{"key":"6988_CR5","doi-asserted-by":"publisher","DOI":"10.1002\/prep.202300147","author":"D Gou","year":"2024","unstructured":"Gou D, Hu X, Ao W, Liu P, He G (2024) Reduction of agglomeration effect by aluminum trihydride in solid propellant combustion. Propellants Explos Pyrotech. https:\/\/doi.org\/10.1002\/prep.202300147","journal-title":"Propellants Explos Pyrotech"},{"key":"6988_CR6","doi-asserted-by":"publisher","DOI":"10.1016\/j.combustflame.2024.113327","author":"L Liu","year":"2024","unstructured":"Liu L, Wen Z, Ao W, Gou D, Liu P, Li L, He G (2024) Effects of AlH3 particle size and loading on the combustion and agglomeration of solid propellants. Combust Flame. https:\/\/doi.org\/10.1016\/j.combustflame.2024.113327","journal-title":"Combust Flame"},{"key":"6988_CR7","doi-asserted-by":"publisher","DOI":"10.1016\/j.combustflame.2025.114038","volume":"274","author":"M Sun","year":"2025","unstructured":"Sun M, Wang F, Chen Y, Liao X, Liu J (2025) Thermal oxidation and combustion characteristics of single particle AlH3. Combust Flame 274:114038. https:\/\/doi.org\/10.1016\/j.combustflame.2025.114038","journal-title":"Combust Flame"},{"key":"6988_CR8","doi-asserted-by":"publisher","DOI":"10.1016\/j.jallcom.2023.170677","author":"H Peng","year":"2023","unstructured":"Peng H, Guan J, Yan Q, Fu X, Huang T, Peng R, Jin B (2023) Kinetics and mechanism of hydrogen release from isothermal decomposition of AlH3. J Alloys Compd. https:\/\/doi.org\/10.1016\/j.jallcom.2023.170677","journal-title":"J Alloys Compd"},{"key":"6988_CR9","doi-asserted-by":"publisher","first-page":"353","DOI":"10.1023\/B:DOPC.0000010342.35835.cc","volume":"393","author":"VP Tarasov","year":"2003","unstructured":"Tarasov VP, Muravlev YuB, Bakum SI, Novikov AV (2003) Kinetics of formation of metallic aluminum upon thermal and photolytic decomposition of aluminum trihydride and trideuteride as probed by NMR. Dokl Phys Chem 393:353\u2013356. https:\/\/doi.org\/10.1023\/B:DOPC.0000010342.35835.cc","journal-title":"Dokl Phys Chem"},{"key":"6988_CR10","doi-asserted-by":"publisher","first-page":"32","DOI":"10.1016\/j.tca.2005.08.029","volume":"439","author":"IMK Ismail","year":"2005","unstructured":"Ismail IMK, Hawkins T (2005) Kinetics of thermal decomposition of aluminium hydride: I-non-isothermal decomposition under vacuum and in inert atmosphere (argon). Thermochim Acta 439:32\u201343. https:\/\/doi.org\/10.1016\/j.tca.2005.08.029","journal-title":"Thermochim Acta"},{"key":"6988_CR11","doi-asserted-by":"publisher","DOI":"10.1016\/j.comptc.2025.115645","volume":"1256","author":"X Yang","year":"2026","unstructured":"Yang X, Dang J, Zhang C, Liu B, Ma H (2026) Revealing the crucial role of dissociated product NO2 in RDX catalyzed by metal oxides: a combined DFT and experimental study. Comput Theor Chem 1256:115645. https:\/\/doi.org\/10.1016\/j.comptc.2025.115645","journal-title":"Comput Theor Chem"},{"key":"6988_CR12","doi-asserted-by":"publisher","first-page":"67","DOI":"10.1016\/j.combustflame.2019.10.025","volume":"212","author":"L Patidar","year":"2020","unstructured":"Patidar L, Khichar M, Thynell ST (2020) A comprehensive mechanism for liquid-phase decomposition of 1,3,5,7-tetranitro-1,3,5,7-tetrazoctane (HMX): thermolysis experiments and detailed kinetic modeling. Combust Flame 212:67\u201378. https:\/\/doi.org\/10.1016\/j.combustflame.2019.10.025","journal-title":"Combust Flame"},{"key":"6988_CR13","doi-asserted-by":"publisher","first-page":"1125","DOI":"10.1007\/s10973-013-3621-2","volume":"116","author":"Q-J Jiao","year":"2014","unstructured":"Jiao Q-J, Zhu Y-L, Xing J-C, Ren H, Huang H (2014) Thermal decomposition of RDX\/AP by TG\u2013DSC\u2013MS\u2013FTIR. J Therm Anal Calorim 116:1125\u20131131. https:\/\/doi.org\/10.1007\/s10973-013-3621-2","journal-title":"J Therm Anal Calorim"},{"key":"6988_CR14","doi-asserted-by":"publisher","first-page":"8091","DOI":"10.1016\/j.ijhydene.2020.12.002","volume":"46","author":"L Song","year":"2021","unstructured":"Song L, Xu S-Y, Zhao F-Q, Ju X-H (2021) Atomistic insight into dehydrogenation and oxidation of aluminum hydride nanoparticles (AHNPs) in reaction with gaseous oxides at high temperature. Int J Hydrogen Energy 46:8091\u20138103. https:\/\/doi.org\/10.1016\/j.ijhydene.2020.12.002","journal-title":"Int J Hydrogen Energy"},{"key":"6988_CR15","doi-asserted-by":"publisher","DOI":"10.1063\/1.3151958","volume":"105","author":"S Muto","year":"2009","unstructured":"Muto S, Tatsumi K, Ikeda K, Orimo S (2009) Dehydriding process of \u03b1-AlH3 observed by transmission electron microscopy and electron energy-loss spectroscopy. J Appl Phys 105:123514. https:\/\/doi.org\/10.1063\/1.3151958","journal-title":"J Appl Phys"},{"key":"6988_CR16","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.91.146401","volume":"91","author":"J Tao","year":"2003","unstructured":"Tao J, Perdew JP, Staroverov VN, Scuseria GE (2003) Climbing the density functional ladder: nonempirical meta\u2013generalized gradient approximation designed for molecules and solids. Phys Rev Lett 91:146401. https:\/\/doi.org\/10.1103\/PhysRevLett.91.146401","journal-title":"Phys Rev Lett"},{"key":"6988_CR17","doi-asserted-by":"publisher","first-page":"2157","DOI":"10.1002\/jcc.21224","volume":"30","author":"L Mart\u00ednez","year":"2009","unstructured":"Mart\u00ednez L, Andrade R, Birgin EG, Mart\u00ednez JM (2009) PACKMOL: a package for building initial configurations for molecular dynamics simulations. J Comput Chem 30:2157\u20132164. https:\/\/doi.org\/10.1002\/jcc.21224","journal-title":"J Comput Chem"},{"key":"6988_CR18","doi-asserted-by":"publisher","first-page":"7016","DOI":"10.1007\/s10853-019-03364-4","volume":"54","author":"Z Mei","year":"2019","unstructured":"Mei Z, Li C-F, Zhao F-Q, Xu S-Y, Ju X-H (2019) Reactive molecular dynamics simulation of thermal decomposition for nano-AlH3\/TNT and nano-AlH3\/CL-20 composites. J Mater Sci 54:7016\u20137027. https:\/\/doi.org\/10.1007\/s10853-019-03364-4","journal-title":"J Mater Sci"},{"key":"6988_CR19","unstructured":"Mei Z (2024) Theoretical study on the structure and performance of nano-Al and nano-AlH3 complex energetic materials. Nanjing University of Science & Technology"},{"key":"6988_CR20","doi-asserted-by":"publisher","first-page":"29341","DOI":"10.1039\/C8CP05006F","volume":"20","author":"Z Mei","year":"2018","unstructured":"Mei Z, An Q, Zhao F-Q, Xu S-Y, Ju X-H (2018) Reactive molecular dynamics simulation of thermal decomposition for nano-aluminized explosives. Phys Chem Chem Phys 20:29341\u201329350. https:\/\/doi.org\/10.1039\/C8CP05006F","journal-title":"Phys Chem Chem Phys"},{"key":"6988_CR21","doi-asserted-by":"publisher","unstructured":"Thompson AP, Aktulga HM, Berger R, Bolintineanu DS, Brown WM, Crozier PS, in 't Veld PJ, Kohlmeyer A, Moore ST, Nguyen TD, Shan R, Stevens MJ, Tranchida J, Trott C, Plimpton SJ (2022) LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Computer Physics Communications 271:108171. https:\/\/doi.org\/10.1016\/j.cpc.2021.108171","DOI":"10.1016\/j.cpc.2021.108171"},{"key":"6988_CR22","doi-asserted-by":"publisher","DOI":"10.1016\/j.jaap.2021.105045","volume":"155","author":"Y Wang","year":"2021","unstructured":"Wang Y, Gong S, Wang H, Li L, Liu G-Z (2021) High-temperature pyrolysis of isoprenoid hydrocarbon p-menthane using ReaxFF molecular dynamics simulation. J Anal Appl Pyrolysis 155:105045. https:\/\/doi.org\/10.1016\/j.jaap.2021.105045","journal-title":"J Anal Appl Pyrolysis"},{"key":"6988_CR23","doi-asserted-by":"publisher","first-page":"471","DOI":"10.1080\/00102202.2019.1661999","volume":"193","author":"T Zeng","year":"2021","unstructured":"Zeng T, Yang R, Li J, Tang W-Q, Li D-H (2021) Thermal decomposition mechanism of nitroglycerin by ReaxFF reactive molecular dynamics simulations. Combust Sci Technol 193:471\u2013484. https:\/\/doi.org\/10.1080\/00102202.2019.1661999","journal-title":"Combust Sci Technol"},{"key":"6988_CR24","doi-asserted-by":"publisher","unstructured":"Strachan A, Kober EM, van Duin ACT, Oxgaard J, Goddard WA III. (2005) Thermal decomposition of RDX from reactive molecular dynamics - art. no. 054502. J Chem Phys 122:. https:\/\/doi.org\/10.1063\/1.1831277","DOI":"10.1063\/1.1831277"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-026-06988-x.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-026-06988-x","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-026-06988-x.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,9]],"date-time":"2026-10-09T08:58:25Z","timestamp":1791536305000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s00894-026-06988-x"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,10,9]]},"references-count":24,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2026,11]]}},"alternative-id":["6988"],"URL":"https:\/\/doi.org\/10.1007\/s00894-026-06988-x","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,10,9]]},"assertion":[{"value":"24 May 2026","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"29 September 2026","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"9 October 2026","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"The authors declare that they have no known\u00a0competing financial interests or personal relationships that could have\u00a0appeared to influence the work reported in this paper.","order":1,"name":"Ethics","label":"Competing interests","group":{"name":"EthicsHeading","label":"Declarations"}}],"article-number":"407"}}