{"id":"https://openalex.org/W7208749694","doi":"https://doi.org/10.26434/chemrxiv.15008320/v1","title":"Open Sesame! Simulation of the Adsorption Induced Phase Transformation Mechanism of MOF Nanocrystallites","display_name":"Open Sesame! Simulation of the Adsorption Induced Phase Transformation Mechanism of MOF Nanocrystallites","publication_year":2026,"publication_date":"2026-09-04","ids":{"openalex":"https://openalex.org/W7208749694","doi":"https://doi.org/10.26434/chemrxiv.15008320/v1"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15008320/v1","doi":"https://doi.org/10.26434/chemrxiv.15008320/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008320/v1","pdf_url":null,"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":"acceptedVersion","is_accepted":true,"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://doi.org/10.26434/chemrxiv.15008320/v1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5085320881","display_name":"Rochus Schmid","orcid":"https://orcid.org/0000-0002-1933-3644","observed_orcids":["https://orcid.org/0000-0002-1933-3644"]},"institutions":[{"id":"https://openalex.org/I904495901","display_name":"Ruhr University Bochum","ror":"https://ror.org/04tsk2644","country_code":"DE","type":"education","lineage":["https://openalex.org/I904495901"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Rochus Schmid","raw_affiliation_strings":["Computational Materials Chemistry Group, Ruhr-Universit\u00e4t Bochum, Universit\u00e4tsstr. 150, Bochum, Germany, 44801"],"raw_orcid":"https://orcid.org/0000-0002-1933-3644","affiliations":[{"raw_affiliation_string":"Computational Materials Chemistry Group, Ruhr-Universit\u00e4t Bochum, Universit\u00e4tsstr. 150, Bochum, Germany, 44801","institution_ids":["https://openalex.org/I904495901"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5080330890","display_name":"Larissa Schaper","orcid":"https://orcid.org/0009-0002-0004-7557","observed_orcids":["https://orcid.org/0009-0002-0004-7557"]},"institutions":[{"id":"https://openalex.org/I904495901","display_name":"Ruhr University Bochum","ror":"https://ror.org/04tsk2644","country_code":"DE","type":"education","lineage":["https://openalex.org/I904495901"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Larissa Schaper","raw_affiliation_strings":["Computational Materials Chemistry Group, Ruhr-Universit\u00e4t Bochum, Universit\u00e4tsstr. 150, Bochum, Germany, 44801"],"raw_orcid":"https://orcid.org/0009-0002-0004-7557","affiliations":[{"raw_affiliation_string":"Computational Materials Chemistry Group, Ruhr-Universit\u00e4t Bochum, Universit\u00e4tsstr. 150, Bochum, Germany, 44801","institution_ids":["https://openalex.org/I904495901"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I904495901"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"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/T10096","display_name":"Metal-Organic Frameworks: Synthesis and Applications","score":0.9984999895095825,"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/T10096","display_name":"Metal-Organic Frameworks: Synthesis and Applications","score":0.9984999895095825,"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/T10353","display_name":"Zeolite Catalysis and Synthesis","score":9.999999747378752e-05,"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/T11362","display_name":"Membrane Separation and Gas Transport","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/1506","display_name":"Filtration and Separation"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/metal-organic-frameworks","display_name":"metal-organic frameworks","score":0.9779999852180481},{"id":"https://openalex.org/keywords/gate-opening","display_name":"gate opening","score":0.9589999914169312},{"id":"https://openalex.org/keywords/co2-adsorption","display_name":"CO2 adsorption","score":0.8939999938011169},{"id":"https://openalex.org/keywords/transformation-kinetics","display_name":"transformation kinetics","score":0.39399999380111694}],"concepts":[{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.6783000230789185},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.651199996471405},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5755000114440918},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.5681999921798706},{"id":"https://openalex.org/C44280652","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Phase (matter)","level":2,"score":0.4887000024318695},{"id":"https://openalex.org/C204241405","wikidata":"https://www.wikidata.org/wiki/Q461499","display_name":"Transformation (genetics)","level":3,"score":0.4821000099182129},{"id":"https://openalex.org/C162307627","wikidata":"https://www.wikidata.org/wiki/Q204833","display_name":"Enhanced Data Rates for GSM Evolution","level":2,"score":0.46630001068115234},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4643000066280365},{"id":"https://openalex.org/C149288129","wikidata":"https://www.wikidata.org/wiki/Q185357","display_name":"Phase transition","level":2,"score":0.44830000400543213},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.3671000003814697},{"id":"https://openalex.org/C85725439","wikidata":"https://www.wikidata.org/wiki/Q466686","display_name":"Anisotropy","level":2,"score":0.361299991607666},{"id":"https://openalex.org/C3020013744","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Gas phase","level":2,"score":0.33160001039505005},{"id":"https://openalex.org/C62354387","wikidata":"https://www.wikidata.org/wiki/Q875399","display_name":"Boundary (topology)","level":2,"score":0.3310999870300293},{"id":"https://openalex.org/C88380143","wikidata":"https://www.wikidata.org/wiki/Q416674","display_name":"Dissolution","level":2,"score":0.28949999809265137},{"id":"https://openalex.org/C57476982","wikidata":"https://www.wikidata.org/wiki/Q582857","display_name":"Transition state theory","level":4,"score":0.27950000762939453},{"id":"https://openalex.org/C112675119","wikidata":"https://www.wikidata.org/wiki/Q2992284","display_name":"Periodic boundary conditions","level":3,"score":0.27880001068115234},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.2694999873638153},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.26809999346733093},{"id":"https://openalex.org/C42360764","wikidata":"https://www.wikidata.org/wiki/Q83588","display_name":"Chemical engineering","level":1,"score":0.26739999651908875},{"id":"https://openalex.org/C182310444","wikidata":"https://www.wikidata.org/wiki/Q1332643","display_name":"Boundary value problem","level":2,"score":0.2621000111103058},{"id":"https://openalex.org/C105569014","wikidata":"https://www.wikidata.org/wiki/Q3271208","display_name":"Porous medium","level":3,"score":0.2526000142097473}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15008320/v1","doi":"https://doi.org/10.26434/chemrxiv.15008320/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008320/v1","pdf_url":null,"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":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.15008320/v1","doi":"https://doi.org/10.26434/chemrxiv.15008320/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008320/v1","pdf_url":null,"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":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W4405588900","https://openalex.org/W4246535411","https://openalex.org/W3209041233","https://openalex.org/W7030174750","https://openalex.org/W7163133409","https://openalex.org/W4388000637","https://openalex.org/W2332973748","https://openalex.org/W4384923731","https://openalex.org/W3030704845","https://openalex.org/W7113585288"],"abstract_inverted_index":{"One":[0],"of":[1,6,56,82,108,131,164,169,192,211,218,230,240,249,271],"the":[2,21,54,68,71,80,97,106,109,165,170,177,189,193,204,208,212,215,219,223,238,245,250,253,259,269,307],"most":[3],"compelling":[4],"features":[5],"certain":[7],"MOFs":[8],"is":[9,154,284],"their":[10],"ability":[11],"to":[12,26,39,70,89,99,181,257,303],"undergo":[13],"stimuli-induced":[14],"phase":[15,152,274],"transformations":[16],"with":[17,96,173,294],"large":[18],"changes":[19],"in":[20,37,115,128,306],"accessible":[22],"pore":[23,159,190],"volume,":[24],"leading":[25],"phenomena":[27,49],"like":[28],"\u201cgate":[29],"opening\u201d.":[30],"Theoretical":[31],"simulations":[32,139,197],"are":[33,50,134],"an":[34,114,162,200,265,276],"indispensable":[35],"tool":[36],"order":[38],"understand":[40,100],"such":[41],"processes":[42],"on":[43,203],"a":[44,129,141,147,157,182,231,241,289],"molecular":[45,137,205],"level.":[46],"However,":[47],"adsorption":[48,117,233,272],"usually":[51],"investigated":[52],"within":[53,146],"approximation":[55],"periodic":[57],"boundary":[58],"conditions":[59],"(PBC)":[60],"and":[61,74,214,281,286,298],"using":[62],"Grand":[63],"Canonical":[64],"methods.":[65],"This":[66,261],"ignores":[67],"interface":[69,278],"gas":[72,282],"reservoir":[73,130,283],"any":[75],"transport":[76,184,217],"effects,":[77],"which":[78],"prevents":[79],"investigation":[81],"transformation":[83,210],"kinetics.":[84],"Previously,":[85],"we":[86],"developed":[87],"methods":[88],"simulate":[90],"explicit":[91,277],"MOF":[92,194,213,224,280],"nanocrystallites":[93,122],"beyond":[94,235],"PBC":[95,236],"aim":[98],"size":[101],"effects.":[102],"In":[103],"this":[104,227],"work,":[105],"results":[107],"natural":[110],"next":[111],"step,":[112],"namely":[113],"silico":[116],"experiment":[118],"for":[119,199,264,291],"DUT-8":[120],"(Cu)":[121],"(about":[123],"10":[124],"nm":[125],"edge":[126,163,248],"length)":[127],"carbon":[132],"dioxide":[133],"presented:":[135],"Unbiased":[136],"dynamics":[138],"reveal":[140],"surprisingly":[142],"rapid":[143,183],"gate":[144],"opening":[145,160,191],"few":[148],"nanoseconds.":[149],"The":[150,167,196],"first-order":[151],"transition":[153],"initiated":[155],"by":[156],"characteristic":[158],"at":[161,244],"crystallite.":[166],"anisotropy":[168],"pillared-layer":[171],"MOF,":[172],"its":[174],"channels":[175,187],"along":[176,185],"crystallographic":[178],"c-axis,":[179],"leads":[180],"these":[186],"when":[188],"proceeds.":[195],"allow":[198],"unprecedented":[201],"view":[202,267],"mechanism,":[206],"including":[207],"structural":[209],"connected":[216],"guest":[220],"molecules":[221],"into":[222,268],"pores.":[225],"Already":[226],"first":[228],"attempt":[229],"realistic":[232,300],"simulation":[234],"revealed":[237],"widening":[239],"single":[242],"channel":[243],"obtuse":[246],"angle":[247],"NC":[251],"as":[252,288],"secret":[254],"\u201cOpen":[255],"Sesame!\u201d":[256],"open":[258],"gate.":[260],"confirms":[262],"that":[263],"in\u2013depth":[266],"kinetics":[270],"induced":[273],"transformations,":[275],"between":[279],"pivotal":[285],"serves":[287],"basis":[290],"further":[292],"investigations":[293],"even":[295],"larger":[296],"systems":[297],"more":[299],"surface":[301],"terminations":[302],"be":[304],"performed":[305],"future.":[308]},"counts_by_year":[],"updated_date":"2026-10-28T10:33:24.094632","created_date":"2026-09-05T00:00:00"}
