{"id":"https://openalex.org/W7225740432","doi":"https://doi.org/10.1021/acs.jpca.6c05236","title":"Nonequilibrium Oxidation of Aluminum Nanoparticles in H2O\u2013Air Mixtures: A Molecular Dynamics Study","display_name":"Nonequilibrium Oxidation of Aluminum Nanoparticles in H2O\u2013Air Mixtures: A Molecular Dynamics Study","publication_year":2026,"publication_date":"2026-11-10","ids":{"openalex":"https://openalex.org/W7225740432","doi":"https://doi.org/10.1021/acs.jpca.6c05236"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jpca.6c05236","doi":"https://doi.org/10.1021/acs.jpca.6c05236","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jpca.6c05236","pdf_url":null,"source":{"id":"https://openalex.org/S146709414","display_name":"The Journal of Physical Chemistry A","issn_l":"1089-5639","issn":["1089-5639","1520-5215"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry A","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5161418051","display_name":"Longquan Xu","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I80947539","display_name":"Fuzhou University","ror":"https://ror.org/011xvna82","country_code":"CN","type":"education","lineage":["https://openalex.org/I80947539"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Longquan Xu","raw_affiliation_strings":["Fuzhou University , , ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Fuzhou University , , ,","institution_ids":["https://openalex.org/I80947539"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5133184689","display_name":"Binghong Chen","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I148128674","display_name":"University of Shanghai for Science and Technology","ror":"https://ror.org/00ay9v204","country_code":"CN","type":"education","lineage":["https://openalex.org/I148128674"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Binghong Chen","raw_affiliation_strings":["University of Shanghai for Science and Technology , , ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Shanghai for Science and Technology , , ,","institution_ids":["https://openalex.org/I148128674"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5084708981","display_name":"Peihui Xu","orcid":"https://orcid.org/0000-0002-3916-4083","observed_orcids":["https://orcid.org/0000-0002-3916-4083"]},"institutions":[{"id":"https://openalex.org/I80947539","display_name":"Fuzhou University","ror":"https://ror.org/011xvna82","country_code":"CN","type":"education","lineage":["https://openalex.org/I80947539"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Peihui Xu","raw_affiliation_strings":["Engineering Research Center of Smart Safety and Emergency Technology , ,","Fuzhou University , , ,"],"raw_orcid":"https://orcid.org/0000-0002-3916-4083","affiliations":[{"raw_affiliation_string":"Engineering Research Center of Smart Safety and Emergency Technology , ,","institution_ids":[]},{"raw_affiliation_string":"Fuzhou University , , ,","institution_ids":["https://openalex.org/I80947539"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10806","display_name":"Energetic Materials and Combustion","score":1.0,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10806","display_name":"Energetic Materials and Combustion","score":1.0,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12513","display_name":"Rocket and propulsion systems research","score":0.0,"subfield":{"id":"https://openalex.org/subfields/2202","display_name":"Aerospace Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11619","display_name":"Combustion and Detonation Processes","score":0.0,"subfield":{"id":"https://openalex.org/subfields/2202","display_name":"Aerospace Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[],"concepts":[{"id":"https://openalex.org/C77176794","wikidata":"https://www.wikidata.org/wiki/Q187689","display_name":"Oxidizing agent","level":2,"score":0.7384999990463257},{"id":"https://openalex.org/C74859849","wikidata":"https://www.wikidata.org/wiki/Q2466686","display_name":"Non-equilibrium thermodynamics","level":2,"score":0.604200005531311},{"id":"https://openalex.org/C540031477","wikidata":"https://www.wikidata.org/wiki/Q629","display_name":"Oxygen","level":2,"score":0.5440999865531921},{"id":"https://openalex.org/C155672457","wikidata":"https://www.wikidata.org/wiki/Q61231","display_name":"Nanoparticle","level":2,"score":0.5400000214576721},{"id":"https://openalex.org/C42360764","wikidata":"https://www.wikidata.org/wiki/Q83588","display_name":"Chemical engineering","level":1,"score":0.5360999703407288},{"id":"https://openalex.org/C148898269","wikidata":"https://www.wikidata.org/wiki/Q1108792","display_name":"Kinetics","level":2,"score":0.5235999822616577},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5054000020027161},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.5026000142097473},{"id":"https://openalex.org/C123669783","wikidata":"https://www.wikidata.org/wiki/Q902898","display_name":"Electron transfer","level":2,"score":0.4708999991416931},{"id":"https://openalex.org/C2779851234","wikidata":"https://www.wikidata.org/wiki/Q50690","display_name":"Oxide","level":2,"score":0.46650001406669617},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4577000141143799},{"id":"https://openalex.org/C51038369","wikidata":"https://www.wikidata.org/wiki/Q909534","display_name":"Mass transfer","level":2,"score":0.4284999966621399},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.42800000309944153},{"id":"https://openalex.org/C105923489","wikidata":"https://www.wikidata.org/wiki/Q133235","display_name":"Combustion","level":2,"score":0.40630000829696655},{"id":"https://openalex.org/C69357855","wikidata":"https://www.wikidata.org/wiki/Q163214","display_name":"Diffusion","level":2,"score":0.4007999897003174},{"id":"https://openalex.org/C186187911","wikidata":"https://www.wikidata.org/wiki/Q1093894","display_name":"Nanostructure","level":2,"score":0.396699994802475},{"id":"https://openalex.org/C513153333","wikidata":"https://www.wikidata.org/wiki/Q663","display_name":"Aluminium","level":2,"score":0.388700008392334},{"id":"https://openalex.org/C188198153","wikidata":"https://www.wikidata.org/wiki/Q1613840","display_name":"Limiting","level":2,"score":0.37790000438690186},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3594000041484833},{"id":"https://openalex.org/C55904794","wikidata":"https://www.wikidata.org/wiki/Q82682","display_name":"Redox","level":2,"score":0.3474000096321106},{"id":"https://openalex.org/C135889238","wikidata":"https://www.wikidata.org/wiki/Q46276","display_name":"Kinetic energy","level":2,"score":0.33869999647140503},{"id":"https://openalex.org/C2992086430","wikidata":"https://www.wikidata.org/wiki/Q428653","display_name":"Molecular oxygen","level":3,"score":0.3221000134944916},{"id":"https://openalex.org/C177801218","wikidata":"https://www.wikidata.org/wiki/Q36534","display_name":"Chemical reaction","level":2,"score":0.3046000003814697},{"id":"https://openalex.org/C95121573","wikidata":"https://www.wikidata.org/wiki/Q190474","display_name":"Activation energy","level":2,"score":0.3012999892234802},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.296099990606308},{"id":"https://openalex.org/C36663273","wikidata":"https://www.wikidata.org/wiki/Q209082","display_name":"Chemical kinetics","level":3,"score":0.29249998927116394},{"id":"https://openalex.org/C2910700394","wikidata":"https://www.wikidata.org/wiki/Q177342","display_name":"Aluminum oxide","level":3,"score":0.28540000319480896},{"id":"https://openalex.org/C144082473","wikidata":"https://www.wikidata.org/wiki/Q213185","display_name":"Stoichiometry","level":2,"score":0.2549999952316284},{"id":"https://openalex.org/C75473681","wikidata":"https://www.wikidata.org/wiki/Q188651","display_name":"Photochemistry","level":1,"score":0.25450000166893005},{"id":"https://openalex.org/C139066938","wikidata":"https://www.wikidata.org/wiki/Q185056","display_name":"Radical","level":2,"score":0.2526000142097473},{"id":"https://openalex.org/C2779227376","wikidata":"https://www.wikidata.org/wiki/Q6505497","display_name":"Layer (electronics)","level":2,"score":0.251800000667572}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/acs.jpca.6c05236","doi":"https://doi.org/10.1021/acs.jpca.6c05236","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jpca.6c05236","pdf_url":null,"source":{"id":"https://openalex.org/S146709414","display_name":"The Journal of Physical Chemistry A","issn_l":"1089-5639","issn":["1089-5639","1520-5215"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry A","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":44,"referenced_works":["https://openalex.org/W1975879509","https://openalex.org/W1982878449","https://openalex.org/W1988925240","https://openalex.org/W2002015694","https://openalex.org/W2009662756","https://openalex.org/W2015176775","https://openalex.org/W2017196167","https://openalex.org/W2019465613","https://openalex.org/W2021137261","https://openalex.org/W2023062269","https://openalex.org/W2029360904","https://openalex.org/W2034575649","https://openalex.org/W2035392097","https://openalex.org/W2051622977","https://openalex.org/W2071361542","https://openalex.org/W2071968471","https://openalex.org/W2076138576","https://openalex.org/W2089826516","https://openalex.org/W2090283707","https://openalex.org/W2104783065","https://openalex.org/W2134771096","https://openalex.org/W2154833099","https://openalex.org/W2155155530","https://openalex.org/W2157390739","https://openalex.org/W2161902182","https://openalex.org/W2333787883","https://openalex.org/W2342116052","https://openalex.org/W2616802878","https://openalex.org/W2822984020","https://openalex.org/W2897577118","https://openalex.org/W2910200178","https://openalex.org/W2936369928","https://openalex.org/W2990491388","https://openalex.org/W3033786083","https://openalex.org/W3042752203","https://openalex.org/W3045181288","https://openalex.org/W3081137720","https://openalex.org/W3093775869","https://openalex.org/W4376619516","https://openalex.org/W4385617326","https://openalex.org/W4386823764","https://openalex.org/W4392186240","https://openalex.org/W4409542977","https://openalex.org/W4414122184"],"related_works":[],"abstract_inverted_index":{"Abstract":[0],"Aluminum":[1],"nanoparticles":[2],"(ANPs)":[3],"are":[4,83],"promising":[5],"high-energy-density":[6],"fuels":[7],"for":[8,252],"amphibious":[9],"propulsion":[10],"systems.":[11],"However,":[12],"differences":[13],"in":[14,39,53,216,232,245],"mass":[15],"transfer":[16,231],"and":[17,22,49,68,77,79,104,116,127,137,143,257],"chemical":[18],"properties":[19],"between":[20],"H2O":[21,93,141],"O2":[23],"have":[24],"led":[25],"to":[26,189],"uncertainty":[27],"regarding":[28],"the":[29,46,111,162,167,174,178,212,240,253],"oxidation":[30,48,213],"kinetics":[31],"of":[32,51,99,110,134,151,155,192,214,243,255],"ANPs,":[33],"thereby":[34],"limiting":[35],"their":[36],"performance":[37],"regulation":[38],"water\u2013air":[40],"transmedia":[41],"environments.":[42],"In":[43],"this":[44],"work,":[45],"nonequilibrium":[47],"combustion":[50],"ANPs":[52,215,244],"mixed":[54],"H2O\u2013air":[55],"atmospheres":[56],"with":[57],"various":[58],"H2O/air":[59,163],"ratios":[60],"(i.e.,":[61],"1:9,":[62],"1:4,":[63],"1:2,":[64],"1:1,":[65],"2:1,":[66],"4:1,":[67],"9:1,":[69],"namely,":[70],"M1:9,":[71],"M1:4,":[72,201],"M1:2,":[73],"M1:1,":[74,182],"M2:1,":[75],"M4:1,":[76,166],"M9:1)":[78],"temperatures":[80],"(1500\u20133000":[81],"K)":[82],"investigated":[84],"by":[85,170],"molecular":[86],"dynamics":[87,242],"simulations.":[88],"The":[89,131,153],"results":[90],"reveal":[91],"that":[92],"acted":[94],"as":[95],"a":[96,183,202],"critical":[97,250],"promoter":[98],"ANP":[100],"oxidation:":[101],"it":[102,227],"adsorbed":[103],"dissociated":[105],"on":[106,161],"Lewis":[107],"acid":[108],"sites":[109],"Al":[112],"surface,":[113],"supplying":[114],"OH\u2013":[115],"O2\u2013":[117,197],"reactive":[118,241],"oxygen":[119],"species,":[120],"which":[121,208],"dramatically":[122],"accelerated":[123,140],"Al\u2013O":[124],"bond":[125],"formation":[126,154],"enhanced":[128],"energy":[129],"release.":[130],"synergistic":[132],"effect":[133],"high":[135],"temperature":[136],"high-humidity":[138],"environment":[139],"consumption":[142],"drove":[144],"vigorous":[145],"Al\u2013water":[146],"reactions,":[147],"releasing":[148],"substantial":[149],"amounts":[150],"H2.":[152],"hollow":[156,179,185],"nanostructures":[157],"was":[158],"highly":[159],"dependent":[160],"ratio:":[164],"at":[165,181,200],"pressure":[168],"generated":[169],"internal":[171],"H2":[172],"ruptured":[173],"oxide":[175],"shell,":[176],"destabilizing":[177],"structure;":[180],"stable":[184],"shell":[186],"emerged":[187],"due":[188],"outward":[190],"diffusion":[191],"Al3+":[193],"dominating":[194],"over":[195],"inward":[196],"diffusion;":[198],"while":[199],"dense":[203],"Al2O3":[204],"layer":[205],"rapidly":[206],"formed,":[207],"inhibited":[209],"hollowing.":[210],"Crucially,":[211],"humid":[217],"environments":[218],"proceeds":[219],"via":[220],"proton-coupled":[221],"pathways":[222],"involving":[223],"hydroxyl":[224],"intermediates,":[225],"whereas":[226],"follows":[228],"direct":[229],"electron":[230],"air.":[233],"This":[234],"investigation":[235],"provides":[236],"atomic-level":[237],"insights":[238],"into":[239],"complex":[246],"oxidizing":[247],"environments,":[248],"offering":[249],"guidance":[251],"design":[254],"high-performance":[256],"environment-adaptive":[258],"metallic":[259],"fuels.":[260]},"counts_by_year":[],"updated_date":"2026-11-11T12:16:26.678958","created_date":"2026-11-11T00:00:00"}