{"id":"https://openalex.org/W7223660412","doi":"https://doi.org/10.26434/chemrxiv.15011012/v1","title":"Revisiting Percolation and Molecular Diffusion in Disordered Pore Networks","display_name":"Revisiting Percolation and Molecular Diffusion in Disordered Pore Networks","publication_year":2026,"publication_date":"2026-10-25","ids":{"openalex":"https://openalex.org/W7223660412","doi":"https://doi.org/10.26434/chemrxiv.15011012/v1"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15011012/v1","doi":"https://doi.org/10.26434/chemrxiv.15011012/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15011012/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15011012/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15011012/v1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5101248095","display_name":"Chao Zheng","orcid":"https://orcid.org/0009-0006-9292-6418","observed_orcids":["https://orcid.org/0009-0006-9292-6418"]},"institutions":[{"id":"https://openalex.org/I63190737","display_name":"University at Buffalo, State University of New York","ror":"https://ror.org/01y64my43","country_code":"US","type":"education","lineage":["https://openalex.org/I63190737"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Chao Zheng","raw_affiliation_strings":["Chemical and Biological Engineering","State University of New York at Buffalo"],"raw_orcid":"https://orcid.org/0009-0006-9292-6418","affiliations":[{"raw_affiliation_string":"Chemical and Biological Engineering","institution_ids":[]},{"raw_affiliation_string":"State University of New York at Buffalo","institution_ids":["https://openalex.org/I63190737"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020467793","display_name":"Arun Gopalan","orcid":"https://orcid.org/0000-0003-0281-350X","observed_orcids":["https://orcid.org/0000-0003-0281-350X"]},"institutions":[{"id":"https://openalex.org/I63190737","display_name":"University at Buffalo, State University of New York","ror":"https://ror.org/01y64my43","country_code":"US","type":"education","lineage":["https://openalex.org/I63190737"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Arun Gopalan","raw_affiliation_strings":["Chemical and Biological Engineering","State University of New York at Buffalo"],"raw_orcid":"https://orcid.org/0000-0003-0281-350X","affiliations":[{"raw_affiliation_string":"Chemical and Biological Engineering","institution_ids":[]},{"raw_affiliation_string":"State University of New York at Buffalo","institution_ids":["https://openalex.org/I63190737"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5016152129","display_name":"Kaihang Shi","orcid":"https://orcid.org/0000-0002-0297-1746","observed_orcids":["https://orcid.org/0000-0002-0297-1746"]},"institutions":[{"id":"https://openalex.org/I63190737","display_name":"University at Buffalo, State University of New York","ror":"https://ror.org/01y64my43","country_code":"US","type":"education","lineage":["https://openalex.org/I63190737"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kaihang Shi","raw_affiliation_strings":["Chemical and Biological Engineering","State University of New York at Buffalo"],"raw_orcid":"https://orcid.org/0000-0002-0297-1746","affiliations":[{"raw_affiliation_string":"Chemical and Biological Engineering","institution_ids":[]},{"raw_affiliation_string":"State University of New York at Buffalo","institution_ids":["https://openalex.org/I63190737"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I63190737"],"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/T10353","display_name":"Zeolite Catalysis and Synthesis","score":0.4004000127315521,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10353","display_name":"Zeolite Catalysis and Synthesis","score":0.4004000127315521,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10096","display_name":"Metal-Organic Frameworks: Synthesis and Applications","score":0.39399999380111694,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13604","display_name":"Adsorption, diffusion, and thermodynamic properties of materials","score":0.05040000006556511,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/molecular-diffusion","display_name":"molecular diffusion","score":0.6970000267028809},{"id":"https://openalex.org/keywords/percolation","display_name":"percolation","score":0.7300000190734863},{"id":"https://openalex.org/keywords/nanoporous-materials","display_name":"nanoporous materials","score":0.9800000190734863},{"id":"https://openalex.org/keywords/pore-network-characterization","display_name":"pore network characterization","score":0.4690000116825104},{"id":"https://openalex.org/keywords/methane-diffusion","display_name":"methane diffusion","score":0.8080000281333923},{"id":"https://openalex.org/keywords/amorphous-solids","display_name":"amorphous materials","score":0.8859999775886536},{"id":"https://openalex.org/keywords/symbolic-regression","display_name":"symbolic regression","score":0.7799999713897705},{"id":"https://openalex.org/keywords/machine-learning-descriptors","display_name":"machine learning descriptors","score":0.8009999990463257}],"concepts":[{"id":"https://openalex.org/C48940184","wikidata":"https://www.wikidata.org/wiki/Q17623309","display_name":"Nanoporous","level":2,"score":0.7300999760627747},{"id":"https://openalex.org/C2780457167","wikidata":"https://www.wikidata.org/wiki/Q17156484","display_name":"Percolation (cognitive psychology)","level":2,"score":0.7289000153541565},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6040999889373779},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.5799000263214111},{"id":"https://openalex.org/C56052488","wikidata":"https://www.wikidata.org/wiki/Q103382","display_name":"Amorphous solid","level":2,"score":0.5422999858856201},{"id":"https://openalex.org/C69357855","wikidata":"https://www.wikidata.org/wiki/Q163214","display_name":"Diffusion","level":2,"score":0.5374000072479248},{"id":"https://openalex.org/C2780841128","wikidata":"https://www.wikidata.org/wiki/Q5073781","display_name":"Characterization (materials science)","level":2,"score":0.5224000215530396},{"id":"https://openalex.org/C37668627","wikidata":"https://www.wikidata.org/wiki/Q3381809","display_name":"Thermal diffusivity","level":2,"score":0.5117999911308289},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.5069000124931335},{"id":"https://openalex.org/C2729557","wikidata":"https://www.wikidata.org/wiki/Q7167170","display_name":"Percolation threshold","level":3,"score":0.4659999907016754},{"id":"https://openalex.org/C168167062","wikidata":"https://www.wikidata.org/wiki/Q1117970","display_name":"Component (thermodynamics)","level":2,"score":0.44359999895095825},{"id":"https://openalex.org/C114466953","wikidata":"https://www.wikidata.org/wiki/Q6034165","display_name":"Initialization","level":2,"score":0.3968000113964081},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3946000039577484},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.3847000002861023},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3328999876976013},{"id":"https://openalex.org/C57736034","wikidata":"https://www.wikidata.org/wiki/Q17104113","display_name":"Molecular diffusion","level":3,"score":0.30079999566078186},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.27300000190734863},{"id":"https://openalex.org/C11557063","wikidata":"https://www.wikidata.org/wiki/Q900918","display_name":"Percolation theory","level":3,"score":0.27059999108314514},{"id":"https://openalex.org/C34947359","wikidata":"https://www.wikidata.org/wiki/Q665189","display_name":"Complex network","level":2,"score":0.2660999894142151},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2648000121116638},{"id":"https://openalex.org/C105569014","wikidata":"https://www.wikidata.org/wiki/Q3271208","display_name":"Porous medium","level":3,"score":0.25279998779296875}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15011012/v1","doi":"https://doi.org/10.26434/chemrxiv.15011012/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15011012/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15011012/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.15011012/v1","doi":"https://doi.org/10.26434/chemrxiv.15011012/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15011012/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15011012/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7223660412.pdf","grobid_xml":"https://content.openalex.org/works/W7223660412.grobid-xml"},"referenced_works_count":34,"referenced_works":["https://openalex.org/W1968598487","https://openalex.org/W1979773875","https://openalex.org/W1999943241","https://openalex.org/W2043641141","https://openalex.org/W2053294416","https://openalex.org/W2078402834","https://openalex.org/W2138085558","https://openalex.org/W2224567481","https://openalex.org/W2313788555","https://openalex.org/W2510052254","https://openalex.org/W2782666274","https://openalex.org/W2791194144","https://openalex.org/W2792600739","https://openalex.org/W2898334727","https://openalex.org/W2998243690","https://openalex.org/W3039491222","https://openalex.org/W3081006569","https://openalex.org/W3110291329","https://openalex.org/W3115986780","https://openalex.org/W3159772536","https://openalex.org/W3203900582","https://openalex.org/W4200320198","https://openalex.org/W4226440595","https://openalex.org/W4229034506","https://openalex.org/W4239811693","https://openalex.org/W4251644922","https://openalex.org/W4285240556","https://openalex.org/W4319058474","https://openalex.org/W4388632220","https://openalex.org/W4389074096","https://openalex.org/W4390058171","https://openalex.org/W4401612000","https://openalex.org/W4411888835","https://openalex.org/W7162757579"],"related_works":["https://openalex.org/W2075536648","https://openalex.org/W4394695247","https://openalex.org/W4322496008","https://openalex.org/W2032169419","https://openalex.org/W1524663212","https://openalex.org/W2084552424","https://openalex.org/W2914926867","https://openalex.org/W2069322750","https://openalex.org/W2106242195","https://openalex.org/W4399275657"],"abstract_inverted_index":{"The":[0],"relationship":[1],"between":[2],"pore":[3,73],"network":[4],"structure":[5],"and":[6,33,49,79,149],"molecular":[7,83],"diffusion":[8,119,154],"in":[9,28,38,60,71,138,156],"disordered":[10,157],"nanoporous":[11,158],"materials":[12],"remains":[13],"unclear.":[14],"Here,":[15],"we":[16,89],"revisit":[17],"two":[18],"methodological":[19,147],"choices":[20],"that":[21,68,115],"may":[22],"contribute":[23],"to":[24,58],"inconsistent":[25],"structure\u2013diffusion":[26,91],"relationships":[27,92],"the":[29,103,126],"literature:":[30],"percolation":[31],"characterization":[32,54],"inclusion":[34],"of":[35,82,130],"non-percolating":[36],"pores":[37],"diffusivity":[39],"calculations.":[40],"Our":[41,142],"rigorous":[42],"benchmarks":[43],"show":[44],"consistent":[45,146],"results":[46],"from":[47,55],"Zeo++":[48],"Mofography":[50],"but":[51],"reveal":[52],"biased":[53],"PoreBlazer":[56],"due":[57],"limitations":[59],"its":[61],"algorithm.":[62],"Molecular":[63],"dynamics":[64],"simulations":[65],"further":[66],"consolidate":[67],"initializing":[69],"adsorbates":[70],"percolating":[72,104],"networks":[74],"is":[75],"essential":[76],"for":[77,93,153],"reliable":[78],"robust":[80],"calculations":[81],"self-diffusivity.":[84],"With":[85],"these":[86],"issues":[87],"addressed,":[88],"re-examine":[90],"methane":[94],"across":[95,121],"four":[96],"amorphous":[97],"material":[98],"classes.":[99,122],"Symbolic":[100],"regression":[101],"identifies":[102],"backbone":[105],"fraction":[106],"as":[107],"a":[108,117,145,150],"key,":[109],"yet":[110],"largely":[111],"overlooked,":[112],"topology-related":[113],"descriptor":[114,133,152],"captures":[116],"common":[118],"trend":[120],"Further":[123],"analysis":[124],"supports":[125],"added":[127],"predictive":[128],"value":[129],"this":[131],"new":[132],"beyond":[134],"conventional":[135],"geometric":[136],"descriptors":[137],"machine":[139],"learning":[140],"tasks.":[141],"work":[143],"provides":[144],"foundation":[148],"complementary":[151],"prediction":[155],"materials.":[159]},"counts_by_year":[],"updated_date":"2026-11-09T13:22:03.289127","created_date":"2026-10-27T00:00:00"}
