{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,5]],"date-time":"2026-06-05T03:43:11Z","timestamp":1780630991670,"version":"3.54.1"},"reference-count":88,"publisher":"American Chemical Society (ACS)","issue":"48","license":[{"start":{"date-parts":[[2025,11,22]],"date-time":"2025-11-22T00:00:00Z","timestamp":1763769600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2025,11,22]],"date-time":"2025-11-22T00:00:00Z","timestamp":1763769600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2025,11,22]],"date-time":"2025-11-22T00:00:00Z","timestamp":1763769600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100022175","name":"Stuttgart Center for Simulation Science, Universit?t Stuttgart","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100022175","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001659","name":"Deutsche Forschungsgemeinschaft","doi-asserted-by":"publisher","award":["EXC 2075 - 390740016"],"award-info":[{"award-number":["EXC 2075 - 390740016"]}],"id":[{"id":"10.13039\/501100001659","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001659","name":"Deutsche Forschungsgemeinschaft","doi-asserted-by":"publisher","award":["INST 37\/935-1 FUGG"],"award-info":[{"award-number":["INST 37\/935-1 FUGG"]}],"id":[{"id":"10.13039\/501100001659","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100031478","name":"NextGenerationEU","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100031478","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. B"],"published-print":{"date-parts":[[2025,12,4]]},"DOI":"10.1021\/acs.jpcb.5c06005","type":"journal-article","created":{"date-parts":[[2025,11,22]],"date-time":"2025-11-22T15:30:55Z","timestamp":1763825455000},"page":"12551-12563","source":"Crossref","is-referenced-by-count":2,"title":["Parametrized, Transferable Classical Density Functional Theory for Alkane\/Alkene Separation in Cationic Zeolites"],"prefix":"10.1021","volume":"129","author":[{"ORCID":"https:\/\/orcid.org\/0009-0005-5218-2277","authenticated-orcid":true,"given":"Tiong Wei","family":"Teh","sequence":"first","affiliation":[{"name":"Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart, Pfaffenwaldring 9, D-70569 Stuttgart, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Andr\u00e9","family":"Kowoll","sequence":"additional","affiliation":[{"name":"Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart, Pfaffenwaldring 9, D-70569 Stuttgart, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5211-5358","authenticated-orcid":true,"given":"Gernot","family":"Bauer","sequence":"additional","affiliation":[{"name":"Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart, Pfaffenwaldring 9, D-70569 Stuttgart, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7475-7207","authenticated-orcid":true,"given":"Rolf","family":"Stierle","sequence":"additional","affiliation":[{"name":"Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart, Pfaffenwaldring 9, D-70569 Stuttgart, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8632-357X","authenticated-orcid":true,"given":"Joachim","family":"Gross","sequence":"additional","affiliation":[{"name":"Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart, Pfaffenwaldring 9, D-70569 Stuttgart, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4366-6120","authenticated-orcid":true,"given":"Niels","family":"Hansen","sequence":"additional","affiliation":[{"name":"Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart, Pfaffenwaldring 9, D-70569 Stuttgart, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2025,11,22]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.6b08177"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202412457"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.cep.2023.109294"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.seppur.2023.123378"},{"key":"ref5\/cit5","unstructured":"Mandaokar, A.\n                      Light Olefins Market Research Report\n                      2021. Market Research Future; forecast period 2022\u20132030, includes market size and CAGR projections; Global Forecast to 2030; Tech. Rep. (MRFR\/CnM\/0531-CR) MRFR\/CnM\/0531-CR."},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1016\/J.ENG.2017.02.006"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1038\/532435a"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1023\/A:1026223914143"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jced.6b00294"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2509(00)00099-3"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1016\/j.ces.2009.09.033"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1007\/s10450-012-9423-1"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.2c00140"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1177\/026361748600300306"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1524\/zpch.1969.64.1_4.161"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/jp001044x"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1002\/aic.15816"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1016\/j.fluid.2005.06.008"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/jp101744k"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/ie0003887"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/ie010954d"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1002\/aic.10502"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1002\/aic.10683"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/acs.iecr.3c02255"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1016\/j.fluid.2006.07.006"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/ma00045a026"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/jp0608022"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/je500248h"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1080\/00268970512331316021"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/jp075809d"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/j100389a010"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/ja00051a040"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/acsami.2c13905"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1002\/aic.17025"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1080\/08927022.2020.1822528"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1016\/j.ces.2009.04.010"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1002\/slct.201601095"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/ie500310c"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/ja02242a004"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/la00093a022"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1016\/0001-8686(94)00226-3"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1002\/aic.14878"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1002\/aic.690110125"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/acs.iecr.1c03876"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.physchem.58.032806.104650"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1016\/j.ces.2021.116905"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1016\/j.fluid.2023.113887"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/jp904872f"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1080\/00268976.2020.1767308"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1007\/s10450-024-00444-z"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1016\/j.micromeso.2021.111263"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1002\/aic.14877"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/jp505963m"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1080\/00268976.2025.2471510"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1016\/j.ces.2024.120380"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1063\/1.1853371"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/ie060329e"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1063\/1.2806932"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1021\/acs.iecr.1c00169"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1016\/j.fluid.2018.05.016"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.5c04037"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1021\/acs.iecr.6b04551"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1063\/1.3263124"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1021\/ie4029895"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1016\/j.fluid.2019.112306"},{"key":"ref66\/cit66","volume-title":"Theory of Simple Liquids: With Applications to Soft Matter","author":"Hansen J.-P.","year":"2013"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1088\/0953-8984\/22\/6\/063102"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1088\/0953-8984\/14\/46\/313"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1063\/1.1520530"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1063\/1.1675048"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1063\/1.1673824"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.94.087801"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1007\/BF01017362"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1007\/BF01017363"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1007\/BF01127721"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1007\/BF01127722"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1016\/j.fluid.2024.114177"},{"key":"ref78\/cit78","unstructured":"Baerlocher, C.; Brouwer, D.; Marler, B.; McCusker, L. B. Database of Zeolite Structures 2017 https:\/\/www.iza-structure.org\/databases\/. (accessed October 10, 2025)."},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1016\/j.cej.2019.122482"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1021\/ct7000039"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1080\/08927022.2015.1010082"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1080\/08927022.2013.819102"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevE.64.056101"},{"key":"ref84\/cit84","first-page":"92","volume":"39","author":"Loewenstein W.","year":"1954","journal-title":"Am. Mineral."},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1016\/j.micromeso.2011.08.020"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540070402"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.1021\/jp972543+"},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.1002\/aic.18779"}],"container-title":["The Journal of Physical Chemistry B"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpcb.5c06005","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpcb.5c06005","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,12,4]],"date-time":"2025-12-04T09:11:13Z","timestamp":1764839473000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jpcb.5c06005"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,11,22]]},"references-count":88,"journal-issue":{"issue":"48","published-print":{"date-parts":[[2025,12,4]]}},"alternative-id":["10.1021\/acs.jpcb.5c06005"],"URL":"https:\/\/doi.org\/10.1021\/acs.jpcb.5c06005","relation":{},"ISSN":["1520-6106","1520-5207"],"issn-type":[{"value":"1520-6106","type":"print"},{"value":"1520-5207","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,11,22]]}}}