{"id":"https://openalex.org/W4401966826","doi":"https://doi.org/10.1039/d4nr02120g","title":"Thermal transport properties of defective graphene/graphyne van der Waals heterostructures elucidated via molecular dynamics and machine learning","display_name":"Thermal transport properties of defective graphene/graphyne van der Waals heterostructures elucidated via molecular dynamics and machine learning","publication_year":2024,"publication_date":"2024-01-01","ids":{"openalex":"https://openalex.org/W4401966826","doi":"https://doi.org/10.1039/d4nr02120g","pmid":"https://pubmed.ncbi.nlm.nih.gov/39248410"},"language":"en","primary_location":{"id":"doi:10.1039/d4nr02120g","doi":"https://doi.org/10.1039/d4nr02120g","is_oa":false,"landing_page_url":"https://doi.org/10.1039/d4nr02120g","pdf_url":null,"source":{"id":"https://openalex.org/S23181512","display_name":"Nanoscale","issn_l":"2040-3364","issn":["2040-3364","2040-3372"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-3","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nanoscale","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"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/A5100402392","display_name":"Jian Li","orcid":"https://orcid.org/0000-0001-5342-5553","observed_orcids":["https://orcid.org/0000-0001-5342-5553"]},"institutions":[{"id":"https://openalex.org/I204983213","display_name":"Harbin Institute of Technology","ror":"https://ror.org/01yqg2h08","country_code":"CN","type":"education","lineage":["https://openalex.org/I204983213"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jian Li","raw_affiliation_strings":["School of Science, Harbin Institute of Technology, Shenzhen 518055, PR China"],"raw_orcid":"https://orcid.org/0000-0001-5342-5553","affiliations":[{"raw_affiliation_string":"School of Science, Harbin Institute of Technology, Shenzhen 518055, PR China","institution_ids":["https://openalex.org/I204983213"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5101830805","display_name":"Jin Zhang","orcid":"https://orcid.org/0000-0001-8796-2306","observed_orcids":["https://orcid.org/0000-0001-8796-2306"]},"institutions":[{"id":"https://openalex.org/I204983213","display_name":"Harbin Institute of Technology","ror":"https://ror.org/01yqg2h08","country_code":"CN","type":"education","lineage":["https://openalex.org/I204983213"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Jin Zhang","raw_affiliation_strings":["School of Science, Harbin Institute of Technology, Shenzhen 518055, PR China"],"raw_orcid":"https://orcid.org/0000-0001-8796-2306","affiliations":[{"raw_affiliation_string":"School of Science, Harbin Institute of Technology, Shenzhen 518055, PR China","institution_ids":["https://openalex.org/I204983213"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5101830805"],"corresponding_institution_ids":["https://openalex.org/I204983213"],"apc_list":null,"apc_paid":null,"fwci":0.6257,"has_fulltext":false,"cited_by_count":7,"citation_normalized_percentile":{"value":0.58131308,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":96,"max":97},"biblio":{"volume":"16","issue":"38","first_page":"17992","last_page":"18004"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11277","display_name":"Thermal properties of materials","score":0.9990000128746033,"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/T11277","display_name":"Thermal properties of materials","score":0.9990000128746033,"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/T10083","display_name":"Graphene research and applications","score":0.00039999998989515007,"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/T10275","display_name":"2D Materials and Applications","score":9.999999747378752e-05,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/van-der-waals-heterostructures","display_name":"van der Waals heterostructures","score":0.9259999990463257},{"id":"https://openalex.org/keywords/thermal-conductivity","display_name":"thermal conductivity","score":0.9919999837875366},{"id":"https://openalex.org/keywords/point-defects","display_name":"point defects","score":0.6579999923706055},{"id":"https://openalex.org/keywords/vacancies","display_name":"vacancies","score":0.9070000052452087},{"id":"https://openalex.org/keywords/defect-concentration","display_name":"defect concentration","score":0.6830000281333923},{"id":"https://openalex.org/keywords/defect-distribution","display_name":"defect distribution","score":0.9079999923706055},{"id":"https://openalex.org/keywords/phonon-scattering","display_name":"phonon scattering","score":0.9940000176429749},{"id":"https://openalex.org/keywords/heat-flux","display_name":"heat flux","score":0.9390000104904175},{"id":"https://openalex.org/keywords/convolutional-neural-networks","display_name":"convolutional neural networks","score":0.7850000262260437},{"id":"https://openalex.org/keywords/transfer-learning","display_name":"transfer learning","score":0.8939999938011169},{"id":"https://openalex.org/keywords/thermal-conductivity-prediction","display_name":"thermal conductivity prediction","score":0.8090000152587891}],"concepts":[{"id":"https://openalex.org/C2777449259","wikidata":"https://www.wikidata.org/wiki/Q419932","display_name":"Graphyne","level":3,"score":0.9741853475570679},{"id":"https://openalex.org/C30080830","wikidata":"https://www.wikidata.org/wiki/Q169917","display_name":"Graphene","level":2,"score":0.7936755418777466},{"id":"https://openalex.org/C126061179","wikidata":"https://www.wikidata.org/wiki/Q189627","display_name":"van der Waals force","level":3,"score":0.7508460283279419},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7094463109970093},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.5655131340026855},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.5192204117774963},{"id":"https://openalex.org/C79794668","wikidata":"https://www.wikidata.org/wiki/Q1616270","display_name":"Heterojunction","level":2,"score":0.4867270290851593},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.48062390089035034},{"id":"https://openalex.org/C204530211","wikidata":"https://www.wikidata.org/wiki/Q752823","display_name":"Thermal","level":2,"score":0.43296176195144653},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2543394863605499},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.22452452778816223},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1791413426399231},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.1481180489063263},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.14495745301246643},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.07743477821350098},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.05906409025192261}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1039/d4nr02120g","doi":"https://doi.org/10.1039/d4nr02120g","is_oa":false,"landing_page_url":"https://doi.org/10.1039/d4nr02120g","pdf_url":null,"source":{"id":"https://openalex.org/S23181512","display_name":"Nanoscale","issn_l":"2040-3364","issn":["2040-3364","2040-3372"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-3","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nanoscale","raw_type":"journal-article"},{"id":"pmid:39248410","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39248410","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nanoscale","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G1133834688","display_name":null,"funder_award_id":"2022A1515010631","funder_id":"https://openalex.org/F4320337111","funder_display_name":"Basic and Applied Basic Research Foundation of Guangdong Province"},{"id":"https://openalex.org/G7744888210","display_name":null,"funder_award_id":"GXWD20220811164345003","funder_id":"https://openalex.org/F4320326705","funder_display_name":"Science, Technology and Innovation Commission of Shenzhen Municipality"}],"funders":[{"id":"https://openalex.org/F4320326705","display_name":"Science, Technology and Innovation Commission of Shenzhen Municipality","ror":null},{"id":"https://openalex.org/F4320337111","display_name":"Basic and Applied Basic Research Foundation of Guangdong Province","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":53,"referenced_works":["https://openalex.org/W219899479","https://openalex.org/W1967774452","https://openalex.org/W1981432390","https://openalex.org/W1981922743","https://openalex.org/W1991794210","https://openalex.org/W1997755575","https://openalex.org/W2007328737","https://openalex.org/W2007898019","https://openalex.org/W2008310441","https://openalex.org/W2025255606","https://openalex.org/W2047968838","https://openalex.org/W2048427799","https://openalex.org/W2050675934","https://openalex.org/W2058122340","https://openalex.org/W2065123799","https://openalex.org/W2070624418","https://openalex.org/W2072626248","https://openalex.org/W2079573432","https://openalex.org/W2086844611","https://openalex.org/W2093596311","https://openalex.org/W2102078253","https://openalex.org/W2104972581","https://openalex.org/W2146564548","https://openalex.org/W2148934103","https://openalex.org/W2152832683","https://openalex.org/W2285920952","https://openalex.org/W2317529803","https://openalex.org/W2319441895","https://openalex.org/W2423732270","https://openalex.org/W2528592581","https://openalex.org/W2552931406","https://openalex.org/W2556981144","https://openalex.org/W2582218541","https://openalex.org/W2583466136","https://openalex.org/W2743745198","https://openalex.org/W2856195670","https://openalex.org/W2888482769","https://openalex.org/W2899423285","https://openalex.org/W2899567123","https://openalex.org/W2973607720","https://openalex.org/W3030875071","https://openalex.org/W3130376508","https://openalex.org/W3134077546","https://openalex.org/W3135844934","https://openalex.org/W3175012321","https://openalex.org/W3201073812","https://openalex.org/W3213212987","https://openalex.org/W3216664323","https://openalex.org/W4221062517","https://openalex.org/W4224279550","https://openalex.org/W4321366318","https://openalex.org/W4387672387","https://openalex.org/W4388036833"],"related_works":["https://openalex.org/W4415598340","https://openalex.org/W3005428393","https://openalex.org/W2102078253","https://openalex.org/W7129003216","https://openalex.org/W2981451456","https://openalex.org/W4297964707","https://openalex.org/W4406759374","https://openalex.org/W3197006000","https://openalex.org/W4200199500","https://openalex.org/W2965839919"],"abstract_inverted_index":{"Two-dimensional":[0],"(2D)":[1],"all-carbon":[2],"van":[3],"der":[4],"Waals":[5],"(vdW)":[6],"heterostructures":[7,31,64,82,127],"consisting":[8],"of":[9,27,61,80,87,103,113,125,135,186,190],"graphene":[10,137],"and":[11,38,50,65,153,180],"graphyne":[12],"component":[13],"layers":[14],"are":[15],"reported":[16],"to":[17,34,84,144,178],"have":[18],"enormous":[19],"application":[20],"prospects.":[21],"Understanding":[22],"the":[23,58,77,85,94,99,101,110,118,122,132,147,158,183],"thermal":[24,59,78,111,123,184],"transport":[25],"properties":[26],"such":[28],"graphene/graphyne":[29],"(G/GY)":[30],"is":[32,105,128,142],"critical":[33],"control":[35],"their":[36,66,136],"performance":[37],"stability":[39],"in":[40,76,149],"prospective":[41],"applications.":[42],"In":[43],"this":[44],"study,":[45],"using":[46],"molecular":[47],"dynamics":[48],"simulations":[49],"a":[51,73,163,170],"machine":[52],"learning":[53,165],"(ML)":[54],"method,":[55],"we":[56,167],"investigate":[57],"conductivity":[60,79,112,124],"pristine":[62],"G/GY":[63,81,115,126,192],"defective":[67,114,191],"counterparts.":[68],"Our":[69],"simulation":[70],"results":[71],"show":[72],"significant":[74],"reduction":[75],"due":[83],"presence":[86],"vacancies,":[88],"which":[89],"become":[90],"more":[91],"aggressive":[92],"as":[93],"defect":[95,119,133],"concentration":[96],"increases.":[97],"Besides":[98],"concentration,":[100],"distribution":[102],"defects":[104],"another":[106],"important":[107],"factor":[108],"affecting":[109],"heterostructures.":[116,193],"Moreover,":[117],"effect":[120],"on":[121,157],"majorly":[129],"determined":[130],"by":[131],"characteristics":[134],"layer.":[138],"Such":[139],"an":[140],"impact":[141],"found":[143],"originate":[145],"from":[146],"changes":[148],"both":[150],"phonon":[151],"scattering":[152],"heat":[154],"flux.":[155],"Based":[156],"ML":[159],"method":[160],"together":[161],"with":[162],"transfer":[164],"strategy,":[166],"also":[168],"develop":[169],"convolutional":[171],"neural":[172],"network":[173],"that":[174],"can":[175],"be":[176],"used":[177],"quickly":[179],"effectively":[181],"predict":[182],"conductivities":[185],"massive":[187],"possible":[188],"structures":[189]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":4}],"updated_date":"2026-10-21T09:56:26.102985","created_date":"2024-08-29T00:00:00"}