{"id":"https://openalex.org/W7203625930","doi":"https://doi.org/10.48550/arxiv.2608.13843","title":"Energy Partitioning in Dust-catalyzed $\\mathrm{H_2}$ and HD Formation Revealed by Molecular Simulations Considering Nuclear Quantum Effects","display_name":"Energy Partitioning in Dust-catalyzed $\\mathrm{H_2}$ and HD Formation Revealed by Molecular Simulations Considering Nuclear Quantum Effects","publication_year":2026,"publication_date":"2026-08-14","ids":{"openalex":"https://openalex.org/W7203625930","doi":"https://doi.org/10.48550/arxiv.2608.13843"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2608.13843","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2608.13843","pdf_url":"https://arxiv.org/pdf/2608.13843","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","is_traditional":true,"indexed_in":["arxiv","datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2608.13843","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5136578600","display_name":"Xiaolong Yang","orcid":"https://orcid.org/0009-0009-7727-2403","observed_orcids":["https://orcid.org/0009-0009-7727-2403"]},"institutions":[{"id":"https://openalex.org/I20231570","display_name":"Peking University","ror":"https://ror.org/02v51f717","country_code":"CN","type":"education","lineage":["https://openalex.org/I20231570"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yang, Xiaolong","raw_affiliation_strings":["School of Materials Science and Engineering , Peking University , Beijing 100871 , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Materials Science and Engineering , Peking University , Beijing 100871 , China","institution_ids":["https://openalex.org/I20231570"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5060218416","display_name":"Lile Wang","orcid":"https://orcid.org/0000-0002-6540-7042","observed_orcids":["https://orcid.org/0000-0002-6540-7042","https://orcid.org/0000-0003-0930-4126"]},"institutions":[{"id":"https://openalex.org/I20231570","display_name":"Peking University","ror":"https://ror.org/02v51f717","country_code":"CN","type":"education","lineage":["https://openalex.org/I20231570"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Wang, Lile","raw_affiliation_strings":["Department of Astronomy , School of Physics , Peking University , Beijing 100871 , China","Kavli Institute for Astronomy and Astrophysics , Peking University , Beijing 100871 , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Astronomy , School of Physics , Peking University , Beijing 100871 , China","institution_ids":["https://openalex.org/I20231570"]},{"raw_affiliation_string":"Kavli Institute for Astronomy and Astrophysics , Peking University , Beijing 100871 , China","institution_ids":["https://openalex.org/I20231570"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5147319339","display_name":"Di Li","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Li, Di","raw_affiliation_strings":["Department of Astronomy , Tsinghua University , Beijing 100084 , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Astronomy , Tsinghua University , Beijing 100084 , China","institution_ids":["https://openalex.org/I99065089"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5147336495","display_name":"Shenzhen Xu","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I20231570","display_name":"Peking University","ror":"https://ror.org/02v51f717","country_code":"CN","type":"education","lineage":["https://openalex.org/I20231570"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xu, Shenzhen","raw_affiliation_strings":["School of Materials Science and Engineering , Peking University , Beijing 100871 , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Materials Science and Engineering , Peking University , Beijing 100871 , China","institution_ids":["https://openalex.org/I20231570"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"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/T10477","display_name":"Astrophysics and Star Formation Studies","score":0.9887999892234802,"subfield":{"id":"https://openalex.org/subfields/3103","display_name":"Astronomy and Astrophysics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10477","display_name":"Astrophysics and Star Formation Studies","score":0.9887999892234802,"subfield":{"id":"https://openalex.org/subfields/3103","display_name":"Astronomy and Astrophysics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.003800000064074993,"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"}},{"id":"https://openalex.org/T11965","display_name":"Quantum, superfluid, helium dynamics","score":0.0008999999845400453,"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/molecular-hydrogen-formation","display_name":"molecular hydrogen formation","score":0.9490000009536743},{"id":"https://openalex.org/keywords/hd-formation","display_name":"HD formation","score":0.9549999833106995},{"id":"https://openalex.org/keywords/interstellar-dust-grains","display_name":"interstellar dust grains","score":0.9049999713897705},{"id":"https://openalex.org/keywords/energy-allocation","display_name":"energy allocation","score":0.8320000171661377},{"id":"https://openalex.org/keywords/graphene","display_name":"graphene","score":0.718999981880188},{"id":"https://openalex.org/keywords/nuclear-quantum-effects","display_name":"nuclear quantum effects","score":0.8939999938011169},{"id":"https://openalex.org/keywords/ring-polymer-molecular-dynamics","display_name":"ring polymer molecular dynamics","score":0.9559999704360962},{"id":"https://openalex.org/keywords/machine-learning-interatomic-potentials","display_name":"machine learning interatomic potentials","score":0.8899999856948853},{"id":"https://openalex.org/keywords/rovibrational-excitation","display_name":"rovibrational excitation","score":0.8370000123977661},{"id":"https://openalex.org/keywords/isotope-effects","display_name":"isotope effects","score":0.746999979019165},{"id":"https://openalex.org/keywords/low-temperature-chemistry","display_name":"low-temperature chemistry","score":0.48500001430511475}],"concepts":[{"id":"https://openalex.org/C181500209","wikidata":"https://www.wikidata.org/wiki/Q215328","display_name":"Excited state","level":2,"score":0.715499997138977},{"id":"https://openalex.org/C167812310","wikidata":"https://www.wikidata.org/wiki/Q3492913","display_name":"Rotational\u2013vibrational spectroscopy","level":3,"score":0.644599974155426},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.6062999963760376},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.5774999856948853},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5576000213623047},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5536999702453613},{"id":"https://openalex.org/C74080474","wikidata":"https://www.wikidata.org/wiki/Q7305975","display_name":"Redistribution (election)","level":3,"score":0.516700029373169},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.5157999992370605},{"id":"https://openalex.org/C83581075","wikidata":"https://www.wikidata.org/wiki/Q1361503","display_name":"Excitation","level":2,"score":0.4636000096797943},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.45910000801086426},{"id":"https://openalex.org/C512968161","wikidata":"https://www.wikidata.org/wiki/Q556","display_name":"Hydrogen","level":2,"score":0.4555000066757202},{"id":"https://openalex.org/C54582936","wikidata":"https://www.wikidata.org/wiki/Q16814","display_name":"Photodissociation","level":2,"score":0.4221999943256378},{"id":"https://openalex.org/C196939603","wikidata":"https://www.wikidata.org/wiki/Q41872","display_name":"Interstellar medium","level":3,"score":0.38600000739097595},{"id":"https://openalex.org/C125277925","wikidata":"https://www.wikidata.org/wiki/Q2572687","display_name":"Potential energy surface","level":3,"score":0.35589998960494995},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.3513000011444092},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.3465999960899353},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.32710000872612},{"id":"https://openalex.org/C93282013","wikidata":"https://www.wikidata.org/wiki/Q420754","display_name":"Binding energy","level":2,"score":0.31709998846054077},{"id":"https://openalex.org/C2993084020","wikidata":"https://www.wikidata.org/wiki/Q556","display_name":"Hydrogen molecule","level":3,"score":0.30390000343322754},{"id":"https://openalex.org/C135889238","wikidata":"https://www.wikidata.org/wiki/Q46276","display_name":"Kinetic energy","level":2,"score":0.2921999990940094},{"id":"https://openalex.org/C156695909","wikidata":"https://www.wikidata.org/wiki/Q3373825","display_name":"Recombination","level":3,"score":0.2903999984264374},{"id":"https://openalex.org/C151465644","wikidata":"https://www.wikidata.org/wiki/Q1054444","display_name":"Interstellar cloud","level":4,"score":0.271699994802475},{"id":"https://openalex.org/C65494353","wikidata":"https://www.wikidata.org/wiki/Q180241","display_name":"Internal energy","level":2,"score":0.2687999904155731},{"id":"https://openalex.org/C15184713","wikidata":"https://www.wikidata.org/wiki/Q7269042","display_name":"Quantum dynamics","level":3,"score":0.2590000033378601},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.2538999915122986},{"id":"https://openalex.org/C180920033","wikidata":"https://www.wikidata.org/wiki/Q11680018","display_name":"Astrochemistry","level":4,"score":0.2506999969482422}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2608.13843","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2608.13843","pdf_url":"https://arxiv.org/pdf/2608.13843","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.2608.13843","doi":"https://doi.org/10.48550/arxiv.2608.13843","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2608.13843","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:2608.13843","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2608.13843","pdf_url":"https://arxiv.org/pdf/2608.13843","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/G226621781","display_name":null,"funder_award_id":"92470114","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G4744647556","display_name":null,"funder_award_id":"52273223","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320324787","display_name":"Peking University","ror":"https://ror.org/02v51f717"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7203625930.pdf","grobid_xml":"https://content.openalex.org/works/W7203625930.grobid-xml"},"referenced_works_count":51,"referenced_works":["https://openalex.org/W1506098394","https://openalex.org/W1645561024","https://openalex.org/W1889222430","https://openalex.org/W1970127494","https://openalex.org/W1981368803","https://openalex.org/W1986452731","https://openalex.org/W2001785951","https://openalex.org/W2004052728","https://openalex.org/W2004782066","https://openalex.org/W2024804574","https://openalex.org/W2026067008","https://openalex.org/W2042688355","https://openalex.org/W2047224922","https://openalex.org/W2054704030","https://openalex.org/W2057853714","https://openalex.org/W2058120420","https://openalex.org/W2068451706","https://openalex.org/W2070220353","https://openalex.org/W2073368543","https://openalex.org/W2092157292","https://openalex.org/W2136495851","https://openalex.org/W2144310152","https://openalex.org/W2170163807","https://openalex.org/W2304639917","https://openalex.org/W2409589168","https://openalex.org/W2520300789","https://openalex.org/W2564960438","https://openalex.org/W2728789193","https://openalex.org/W2768598208","https://openalex.org/W2789857314","https://openalex.org/W2950915458","https://openalex.org/W2963875596","https://openalex.org/W3133252351","https://openalex.org/W3169497169","https://openalex.org/W3207789356","https://openalex.org/W4223954372","https://openalex.org/W4284894909","https://openalex.org/W4309729014","https://openalex.org/W4376891137","https://openalex.org/W4390588741","https://openalex.org/W4401584941","https://openalex.org/W4402524240","https://openalex.org/W4408520624","https://openalex.org/W4411696783","https://openalex.org/W4416902872","https://openalex.org/W4416926517","https://openalex.org/W7127323391","https://openalex.org/W7139926781","https://openalex.org/W7148774049","https://openalex.org/W7154599074","https://openalex.org/W7171840755"],"related_works":["https://openalex.org/W4415337636","https://openalex.org/W2100860970","https://openalex.org/W4411696783","https://openalex.org/W3207789356","https://openalex.org/W7171840755","https://openalex.org/W2293203619","https://openalex.org/W1510512891","https://openalex.org/W6940976669","https://openalex.org/W3026630106","https://openalex.org/W7028397765"],"abstract_inverted_index":{"Molecular":[0],"hydrogen":[1],"formation":[2,48,223,227],"on":[3,49,60,72,228],"interstellar":[4],"dust":[5],"grains":[6],"is":[7],"a":[8,36,149],"key":[9],"surface":[10],"process,":[11],"but":[12],"the":[13,19,22,61,68,89,98,103,108,163,180,184,203],"partitioning":[14,43],"of":[15,88,183,218],"recombination":[16,63],"energy":[17,42,133,186,220],"between":[18,153],"substrate":[20],"and":[21,46,56,128,155,195,222],"nascent":[23],"molecule":[24,84],"remains":[25],"poorly":[26],"understood.":[27],"Here,":[28],"we":[29],"use":[30],"ring-polymer":[31],"molecular":[32,110],"dynamics":[33],"(RPMD)":[34],"with":[35,93,135],"machine-learning":[37],"force":[38],"field":[39],"to":[40,177,191,198],"investigate":[41],"during":[44],"H2":[45,127,194],"HD":[47,129],"graphene":[50],"at":[51,115,124,171],"T=25":[52],"K,":[53,58,117,179],"50":[54],"K":[55],"100":[57,125,178],"focusing":[59],"chemisorbed-H":[62],"pathway":[64],"previously":[65],"identified":[66],"as":[67],"dominant":[69],"low-temperature":[70],"channel":[71],"bare":[73],"graphitic":[74],"surfaces":[75],"when":[76],"nuclear":[77],"quantum":[78],"effects":[79],"are":[80],"included.":[81],"The":[82,143],"desorbing":[83],"retains":[85],"approximately":[86,189],"84-87%":[87],"effective":[90,144],"released":[91],"energy,":[92,111],"only":[94],"weak":[95],"variation":[96],"across":[97],"three":[99,173],"velocity-initialization":[100],"temperatures":[101],"under":[102],"present":[104],"sampling":[105],"protocol.":[106],"Within":[107],"retained":[109],"rovibrational":[112,146,181],"motion":[113],"dominates":[114],"25":[116,176],"whereas":[118],"center-of-mass":[119],"translation":[120],"becomes":[121],"increasingly":[122],"important":[123],"K.":[126],"show":[130,148],"similar":[131,208],"total":[132],"retention,":[134],"modest":[136,150],"isotope-dependent":[137],"differences":[138],"in":[139,162,207,225],"their":[140],"internal":[141],"partitioning.":[142],"joint":[145],"distributions":[147],"positive":[151],"association":[152],"vibrational":[154],"rotational":[156],"excitation.":[157],"Purely":[158],"radiative":[159],"cascade":[160],"calculations":[161],"optically":[164],"thin,":[165],"collision-free":[166],"limit":[167],"yield":[168],"formation-pumping":[169],"spectra":[170],"all":[172],"temperatures.":[174],"From":[175],"fraction":[182],"emitted":[185],"decreases":[187],"from":[188,196],"43%":[190],"28%":[192,199],"for":[193,200],"41%":[197],"HD,":[201],"while":[202],"strongest":[204],"lines":[205],"remain":[206],"wavelength":[209],"regions.":[210],"These":[211],"results":[212],"provide":[213],"an":[214],"energy-resolved":[215],"microscopic":[216],"picture":[217],"surface-mediated":[219],"redistribution":[221],"pumping":[224],"H2/HD":[226],"graphene.":[229]},"counts_by_year":[],"updated_date":"2026-11-08T12:12:28.789561","created_date":"2026-08-18T00:00:00"}
