{"id":"https://openalex.org/W7223962665","doi":"https://doi.org/10.48550/arxiv.2610.35800","title":"An Ab Initio Quantum-Chemistry-Based Three-Temperature Approach for Non-Equilibrium Hypersonic Flows: Application to Homogeneous 0-D Chemical Systems","display_name":"An Ab Initio Quantum-Chemistry-Based Three-Temperature Approach for Non-Equilibrium Hypersonic Flows: Application to Homogeneous 0-D Chemical Systems","publication_year":2026,"publication_date":"2026-10-26","ids":{"openalex":"https://openalex.org/W7223962665","doi":"https://doi.org/10.48550/arxiv.2610.35800"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2610.35800","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2610.35800","pdf_url":"https://arxiv.org/pdf/2610.35800","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"volume":null,"type":"preprint","indexed_in":["arxiv","datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2610.35800","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5093808830","display_name":"Aakanksha Notey","orcid":"https://orcid.org/0009-0002-9164-4903","observed_orcids":["https://orcid.org/0009-0002-9164-4903"]},"institutions":[{"id":"https://openalex.org/I157725225","display_name":"University of Illinois Urbana-Champaign","ror":"https://ror.org/047426m28","country_code":"US","type":"education","lineage":["https://openalex.org/I157725225"]},{"id":"https://openalex.org/I2801919071","display_name":"University of Illinois System","ror":"https://ror.org/05e94g991","country_code":"US","type":"education","lineage":["https://openalex.org/I2801919071"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Notey, Aakanksha","raw_affiliation_strings":[") Center for Hypersonics and Entry Systems Studies (CHESS) , University of Illinois at Urbana-Champaign , Urbana , IL 61801 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":") Center for Hypersonics and Entry Systems Studies (CHESS) , University of Illinois at Urbana-Champaign , Urbana , IL 61801 , USA","institution_ids":["https://openalex.org/I157725225","https://openalex.org/I2801919071"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5159910557","display_name":"Sung Min Jo","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I106165777","display_name":"University of Central Florida","ror":"https://ror.org/036nfer12","country_code":"US","type":"education","lineage":["https://openalex.org/I106165777"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jo, Sung Min","raw_affiliation_strings":[") UCF Center of Excellence in Hypersonics and Space Propulsion (HYPERSPACE) , Department of Mechanical and Aerospace Engineering , University of Central Florida , Orlando , FL 32816 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":") UCF Center of Excellence in Hypersonics and Space Propulsion (HYPERSPACE) , Department of Mechanical and Aerospace Engineering , University of Central Florida , Orlando , FL 32816 , USA","institution_ids":["https://openalex.org/I106165777"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5071159349","display_name":"Marco Panesi","orcid":"https://orcid.org/0000-0002-8650-081X","observed_orcids":["https://orcid.org/0000-0002-8650-081X"]},"institutions":[{"id":"https://openalex.org/I157725225","display_name":"University of Illinois Urbana-Champaign","ror":"https://ror.org/047426m28","country_code":"US","type":"education","lineage":["https://openalex.org/I157725225"]},{"id":"https://openalex.org/I204250578","display_name":"University of California, Irvine","ror":"https://ror.org/04gyf1771","country_code":"US","type":"education","lineage":["https://openalex.org/I204250578"]},{"id":"https://openalex.org/I2801919071","display_name":"University of Illinois System","ror":"https://ror.org/05e94g991","country_code":"US","type":"education","lineage":["https://openalex.org/I2801919071"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Panesi, Marco","raw_affiliation_strings":[") Center for Hypersonics and Entry Systems Studies (CHESS) , University of Illinois at Urbana-Champaign , Urbana , IL 61801 , USA",") Department of Mechanical and Aerospace Engineering , University of California Irvine , Irvine , CA 92697 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":") Center for Hypersonics and Entry Systems Studies (CHESS) , University of Illinois at Urbana-Champaign , Urbana , IL 61801 , USA","institution_ids":["https://openalex.org/I157725225","https://openalex.org/I2801919071"]},{"raw_affiliation_string":") Department of Mechanical and Aerospace Engineering , University of California Irvine , Irvine , CA 92697 , USA","institution_ids":["https://openalex.org/I204250578"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":null,"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/T11012","display_name":"Gas Dynamics and Kinetic Theory","score":0.9413999915122986,"subfield":{"id":"https://openalex.org/subfields/2604","display_name":"Applied Mathematics"},"field":{"id":"https://openalex.org/fields/26","display_name":"Mathematics"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11012","display_name":"Gas Dynamics and Kinetic Theory","score":0.9413999915122986,"subfield":{"id":"https://openalex.org/subfields/2604","display_name":"Applied Mathematics"},"field":{"id":"https://openalex.org/fields/26","display_name":"Mathematics"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10117","display_name":"Advanced Combustion Engine Technologies","score":0.019700000062584877,"subfield":{"id":"https://openalex.org/subfields/1507","display_name":"Fluid Flow and Transfer Processes"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.006599999964237213,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/three-temperature-model","display_name":"three-temperature model","score":0.9480000138282776},{"id":"https://openalex.org/keywords/hypersonic-flow","display_name":"hypersonic flow","score":0.847000002861023},{"id":"https://openalex.org/keywords/maximum-entropy-principle","display_name":"maximum entropy principle","score":0.828000009059906},{"id":"https://openalex.org/keywords/quasi-steady-state-approximation","display_name":"quasi-steady-state approximation","score":0.7820000052452087},{"id":"https://openalex.org/keywords/model-reduction","display_name":"model reduction","score":0.5419999957084656},{"id":"https://openalex.org/keywords/electronic-ground-state","display_name":"electronic ground state","score":0.6790000200271606}],"concepts":[{"id":"https://openalex.org/C29563950","wikidata":"https://www.wikidata.org/wiki/Q183410","display_name":"Thermochemistry","level":2,"score":0.6769000291824341},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.6164000034332275},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.6014000177383423},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.5555999875068665},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.5397999882698059},{"id":"https://openalex.org/C66882249","wikidata":"https://www.wikidata.org/wiki/Q169336","display_name":"Homogeneous","level":2,"score":0.5109000205993652},{"id":"https://openalex.org/C2908647359","wikidata":"https://www.wikidata.org/wiki/Q2625603","display_name":"Population","level":2,"score":0.49480000138282776},{"id":"https://openalex.org/C204323151","wikidata":"https://www.wikidata.org/wiki/Q905424","display_name":"Range (aeronautics)","level":2,"score":0.435699999332428},{"id":"https://openalex.org/C55037315","wikidata":"https://www.wikidata.org/wiki/Q5421151","display_name":"Experimental data","level":2,"score":0.43220001459121704},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.4172999858856201},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.4120999872684479},{"id":"https://openalex.org/C47822265","wikidata":"https://www.wikidata.org/wiki/Q854457","display_name":"Complex system","level":2,"score":0.3953999876976013},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3549000024795532},{"id":"https://openalex.org/C105923489","wikidata":"https://www.wikidata.org/wiki/Q133235","display_name":"Combustion","level":2,"score":0.3395000100135803},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.32350000739097595},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.322299987077713},{"id":"https://openalex.org/C113364801","wikidata":"https://www.wikidata.org/wiki/Q26674","display_name":"High fidelity","level":2,"score":0.32120001316070557},{"id":"https://openalex.org/C76969082","wikidata":"https://www.wikidata.org/wiki/Q486902","display_name":"Mathematical model","level":2,"score":0.31529998779296875},{"id":"https://openalex.org/C30475298","wikidata":"https://www.wikidata.org/wiki/Q909554","display_name":"Computational physics","level":1,"score":0.2964000105857849},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.2944999933242798},{"id":"https://openalex.org/C69523127","wikidata":"https://www.wikidata.org/wiki/Q4480008","display_name":"Ground state","level":2,"score":0.2529999911785126}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2610.35800","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2610.35800","pdf_url":"https://arxiv.org/pdf/2610.35800","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"doi:10.48550/arxiv.2610.35800","doi":"https://doi.org/10.48550/arxiv.2610.35800","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2610.35800","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2610.35800","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2610.35800","pdf_url":"https://arxiv.org/pdf/2610.35800","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G5504778973","display_name":null,"funder_award_id":"FA9550-22-1-0039","funder_id":"https://openalex.org/F4320338279","funder_display_name":"Air Force Office of Scientific Research"}],"funders":[{"id":"https://openalex.org/F4320338279","display_name":"Air Force Office of Scientific Research","ror":"https://ror.org/011e9bt93"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7223962665.pdf","grobid_xml":"https://content.openalex.org/works/W7223962665.grobid-xml"},"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W7127448581","https://openalex.org/W4402983691","https://openalex.org/W4413076654","https://openalex.org/W2969368192","https://openalex.org/W6908088071","https://openalex.org/W4415907650","https://openalex.org/W3041598017","https://openalex.org/W7018429974","https://openalex.org/W2080603943","https://openalex.org/W2625526988"],"abstract_inverted_index":{"This":[0],"work":[1],"presents":[2],"an":[3,42,153],"ab":[4],"initio":[5],"quantum-chemistry-based":[6],"one-bin,":[7],"three-temperature":[8],"(1-bin":[9],"3T)":[10],"model":[11,86,104,134,148],"for":[12,53,90,138,158],"non-equilibrium":[13,38,59,160],"thermochemistry":[14],"of":[15,45,111,168],"homogeneous":[16],"chemical":[17],"systems":[18,91],"in":[19,48],"their":[20],"electronic":[21],"ground":[22],"state,":[23],"derived":[24,62],"using":[25],"the":[26,71,80,84,96,132,145,172],"multi-group":[27],"maximum-entropy":[28],"principle.":[29],"The":[30,100,126],"proposed":[31,101],"framework":[32,157],"captures":[33],"both":[34,139],"vibrational":[35],"and":[36,92,121,135,141,155],"rotational":[37],"effects,":[39],"thereby":[40],"enabling":[41],"accurate":[43,156],"representation":[44],"thermochemical":[46,161],"behavior":[47],"high-temperature":[49],"gases.":[50],"To":[51],"account":[52],"departures":[54],"from":[55,63,79],"equilibrium":[56],"dissociation,":[57],"a":[58,108],"correction":[60,76],"factor":[61],"ro-vibrational":[64,175],"State-to-State":[65],"(StS)":[66],"analysis":[67],"is":[68,77,87,105],"incorporated":[69],"into":[70],"population":[72],"distribution.":[73],"Because":[74],"this":[75],"constructed":[78],"quasi-steady-state":[81],"(QSS)":[82],"distribution,":[83],"resulting":[85],"valid":[88],"only":[89],"conditions":[93],"under":[94],"which":[95],"QSS":[97],"assumption":[98],"holds.":[99],"1-bin":[102,146],"3T":[103,147],"validated":[106],"across":[107],"broad":[109],"range":[110],"zero-dimensional":[112],"test":[113],"cases":[114],"through":[115],"comparisons":[116],"with":[117],"high-fidelity":[118,136],"StS":[119,176],"simulations":[120],"Direct":[122],"Molecular":[123],"Simulations":[124],"(DMS).":[125],"results":[127],"demonstrate":[128],"excellent":[129],"agreement":[130],"between":[131],"reduced-order":[133],"approaches":[137],"dissociating":[140],"recombining":[142],"environments.":[143],"Overall,":[144],"shows":[149],"strong":[150],"potential":[151],"as":[152],"efficient":[154],"modeling":[159],"behavior,":[162],"while":[163],"keeping":[164],"computational":[165],"costs":[166],"orders":[167],"magnitude":[169],"lower":[170],"than":[171],"high":[173],"fidelity":[174],"simulations.":[177]},"counts_by_year":[],"updated_date":"2026-11-06T12:05:46.655746","created_date":"2026-10-28T00:00:00"}