{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,31]],"date-time":"2026-08-31T03:14:46Z","timestamp":1788146086173,"version":"build-2803163510"},"reference-count":29,"publisher":"MDPI AG","issue":"17","license":[{"start":{"date-parts":[[2026,8,29]],"date-time":"2026-08-29T00:00:00Z","timestamp":1787961600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"State Key Laboratory of Transient Chemical Effects and Control","award":["WDYX24614260205"],"award-info":[{"award-number":["WDYX24614260205"]}]},{"DOI":"10.13039\/501100012226","name":"Fundamental Research Funds for the Central Universities","doi-asserted-by":"publisher","award":["FRF-GF-25-020"],"award-info":[{"award-number":["FRF-GF-25-020"]}],"id":[{"id":"10.13039\/501100012226","id-type":"DOI","asserted-by":"publisher"}]},{"name":"S&T Program of Hebei","award":["22375419D"],"award-info":[{"award-number":["22375419D"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Nanomaterials"],"abstract":"<jats:p>Aluminum nanoparticles (ANPs) possess a core\u2013shell structure, yet the coupled roles of atomic stress and interfacial charge transfer in their slow-heating oxidation remain elusive. This study employs ReaxFF molecular dynamics simulations to investigate the oxidation of six core\u2013shell ANPs with different particle sizes (5\u201310 nm) and shell thicknesses (0.5\u20132.0 nm) from 300 K to 1400 K. Results reveal that the stress evolution dictates the oxidation pathway. Thin shells (0.5\u20131.0 nm) undergo a compressive-to-tensile stress transition, leading to shell rupture at ~1060 K and subsequent outflow and rapid oxidation of Al into clusters, while thick shells (1.5\u20132.0 nm) maintain compressive confinement, preventing rupture but resulting in incomplete oxidation (58\u201384%). Mean squared displacement indicates earlier atomic diffusion onset for thin-shell particles (~7 ps) compared to thick-shell ones (~15 ps). Significantly, interfacial charge redistribution provides the electronic driving mechanism: thin shells facilitate charge homogenization and electron loss, lowering diffusion barriers, whereas thick shells sustain distinct charge separation, impeding atomic migration. These findings provide a theoretical basis for the atomic-scale stress\u2013charge\u2013diffusion coupling mechanism, offering crucial insights for the safety assessment and structural design of oxidation-resistant ANPs.<\/jats:p>","DOI":"10.3390\/nano16171075","type":"journal-article","created":{"date-parts":[[2026,8,31]],"date-time":"2026-08-31T02:08:58Z","timestamp":1788142138000},"page":"1075","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Effects of Particle Size and Oxide Shell Thickness on the Oxidation Characteristics of Core\u2013Shell Aluminum Nanoparticles Using Molecular Dynamics Simulation"],"prefix":"10.3390","volume":"16","author":[{"given":"Siyi","family":"He","sequence":"first","affiliation":[{"name":"School of Resources and Safety Engineering, University of Science and Technology Beijing, Beijing 100083, China"},{"name":"State Key Laboratory of Transient Chemical Effects and Control, Xi\u2019an 710061, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"conceptualization","vocabulary":"credit"},{"role":"validation","vocabulary":"credit"},{"role":"writing-original-draft","vocabulary":"credit"},{"role":"visualization","vocabulary":"credit"}]},{"given":"Zhengqing","family":"Zhou","sequence":"additional","affiliation":[{"name":"School of Resources and Safety Engineering, University of Science and Technology Beijing, Beijing 100083, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"methodology","vocabulary":"credit"},{"role":"writing-review-editing","vocabulary":"credit"},{"role":"supervision","vocabulary":"credit"}]},{"given":"Nan","family":"Zhang","sequence":"additional","affiliation":[{"name":"Army Engineering University of PLA, Xuzhou 210001, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"validation","vocabulary":"credit"}]},{"given":"Lujia","family":"Chai","sequence":"additional","affiliation":[{"name":"School of Resources and Safety Engineering, University of Science and Technology Beijing, Beijing 100083, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"conceptualization","vocabulary":"credit"},{"role":"software","vocabulary":"credit"},{"role":"visualization","vocabulary":"credit"}]},{"given":"Qi","family":"Liu","sequence":"additional","affiliation":[{"name":"School of Resources and Safety Engineering, University of Science and Technology Beijing, Beijing 100083, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"validation","vocabulary":"credit"}]},{"given":"Kunpeng","family":"Li","sequence":"additional","affiliation":[{"name":"School of Resources and Safety Engineering, University of Science and Technology Beijing, Beijing 100083, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"investigation","vocabulary":"credit"}]},{"given":"Baolin","family":"Guo","sequence":"additional","affiliation":[{"name":"School of Resources and Safety Engineering, University of Science and Technology Beijing, Beijing 100083, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"formal-analysis","vocabulary":"credit"}]},{"given":"Lei","family":"Ma","sequence":"additional","affiliation":[{"name":"School of Resources and Safety Engineering, University of Science and Technology Beijing, Beijing 100083, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"data-curation","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0009-0006-4135-793X","authenticated-orcid":false,"given":"Xingci","family":"Cheng","sequence":"additional","affiliation":[{"name":"School of Resources and Safety Engineering, University of Science and Technology Beijing, Beijing 100083, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"data-curation","vocabulary":"credit"}]}],"member":"1968","published-online":{"date-parts":[[2026,8,29]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1662","DOI":"10.1016\/j.combustflame.2009.03.014","article-title":"Effect of nano-aluminium in plateau-burning and catalyzed composite solid propellant combustion","volume":"156","author":"Jayaraman","year":"2009","journal-title":"Combust. 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