{"id":"https://openalex.org/W4415628404","doi":"https://doi.org/10.1016/j.comptc.2025.115577","title":"Computational insights from GCMC, MD and DFT simulations of propane separation in Mg-based MOFs: Binary selectivity toward methane, ethane, and nitrogen","display_name":"Computational insights from GCMC, MD and DFT simulations of propane separation in Mg-based MOFs: Binary selectivity toward methane, ethane, and nitrogen","publication_year":2025,"publication_date":"2025-10-28","ids":{"openalex":"https://openalex.org/W4415628404","doi":"https://doi.org/10.1016/j.comptc.2025.115577"},"language":"en","primary_location":{"id":"doi:10.1016/j.comptc.2025.115577","doi":"https://doi.org/10.1016/j.comptc.2025.115577","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.comptc.2025.115577","pdf_url":null,"source":{"id":"https://openalex.org/S137947318","display_name":"Computational and Theoretical Chemistry","issn_l":"2210-271X","issn":["2210-271X","2210-2728"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","norway-1","poland-40","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational and Theoretical Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://hdl.handle.net/20.500.12885/5643","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5093645103","display_name":"\u00d6mer Faruk Tunal\u0131","orcid":"https://orcid.org/0000-0002-6684-9264","observed_orcids":["https://orcid.org/0000-0002-6684-9264"]},"institutions":[{"id":"https://openalex.org/I192257213","display_name":"Bursa Technical University","ror":"https://ror.org/03rdpn141","country_code":"TR","type":"education","lineage":["https://openalex.org/I192257213"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"\u00d6mer Faruk Tunal\u0131","raw_affiliation_strings":["Department of Chemistry, Bursa Technical University, Mimar Sinan Campus, 16310, Bursa, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Bursa Technical University, Mimar Sinan Campus, 16310, Bursa, Turkey","institution_ids":["https://openalex.org/I192257213"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082849921","display_name":"Ahmet K\u00f6se","orcid":"https://orcid.org/0000-0001-6611-4930","observed_orcids":["https://orcid.org/0000-0001-6611-4930"]},"institutions":[{"id":"https://openalex.org/I192257213","display_name":"Bursa Technical University","ror":"https://ror.org/03rdpn141","country_code":"TR","type":"education","lineage":["https://openalex.org/I192257213"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Ahmet Kose","raw_affiliation_strings":["Department of Chemical Engineering, Bursa Technical University, Mimar Sinan Campus, 16310, Bursa, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Bursa Technical University, Mimar Sinan Campus, 16310, Bursa, Turkey","institution_ids":["https://openalex.org/I192257213"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075431564","display_name":"Numan Y\u00fcksel","orcid":"https://orcid.org/0000-0003-1268-5775","observed_orcids":["https://orcid.org/0000-0003-1268-5775"]},"institutions":[{"id":"https://openalex.org/I192257213","display_name":"Bursa Technical University","ror":"https://ror.org/03rdpn141","country_code":"TR","type":"education","lineage":["https://openalex.org/I192257213"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Numan Yuksel","raw_affiliation_strings":["Department of Chemical Engineering, Bursa Technical University, Mimar Sinan Campus, 16310, Bursa, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Bursa Technical University, Mimar Sinan Campus, 16310, Bursa, Turkey","institution_ids":["https://openalex.org/I192257213"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056494559","display_name":"M. Olu\u015f \u00d6zbek","orcid":"https://orcid.org/0000-0001-5188-6807","observed_orcids":["https://orcid.org/0000-0001-5188-6807"]},"institutions":[{"id":"https://openalex.org/I109297418","display_name":"Gebze Technical University","ror":"https://ror.org/01sdnnq10","country_code":"TR","type":"education","lineage":["https://openalex.org/I109297418"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"M. Olus Ozbek","raw_affiliation_strings":["Department of Chemical Engineering, Gebze Technical University, 41400, Kocaeli, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Gebze Technical University, 41400, Kocaeli, Turkey","institution_ids":["https://openalex.org/I109297418"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5064064527","display_name":"Mehmet Ferdi Fellah","orcid":"https://orcid.org/0000-0001-6314-3365","observed_orcids":["https://orcid.org/0000-0001-6314-3365"]},"institutions":[{"id":"https://openalex.org/I192257213","display_name":"Bursa Technical University","ror":"https://ror.org/03rdpn141","country_code":"TR","type":"education","lineage":["https://openalex.org/I192257213"]}],"countries":["TR"],"is_corresponding":true,"raw_author_name":"M. Ferdi Fellah","raw_affiliation_strings":["Department of Chemical Engineering, Bursa Technical University, Mimar Sinan Campus, 16310, Bursa, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Bursa Technical University, Mimar Sinan Campus, 16310, Bursa, Turkey","institution_ids":["https://openalex.org/I192257213"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5064064527"],"corresponding_institution_ids":["https://openalex.org/I192257213"],"apc_list":{"value":3870,"currency":"USD","value_usd":3870},"apc_paid":null,"fwci":0.5798,"has_fulltext":false,"cited_by_count":3,"citation_normalized_percentile":{"value":0.53011806,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":96,"max":97},"biblio":{"volume":"1255","issue":null,"first_page":"115577","last_page":"115577"},"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":0.9726999998092651,"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":0.9726999998092651,"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":0.02419999986886978,"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"}},{"id":"https://openalex.org/T10967","display_name":"Carbon Dioxide Capture Technologies","score":0.0007999999797903001,"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/mg-mof-74","display_name":"Mg-MOF-74","score":0.8930000066757202},{"id":"https://openalex.org/keywords/light-hydrocarbon-separation","display_name":"light hydrocarbon separation","score":0.7739999890327454},{"id":"https://openalex.org/keywords/gas-adsorption","display_name":"gas adsorption","score":0.6029999852180481},{"id":"https://openalex.org/keywords/binary-gas-mixtures","display_name":"binary gas mixtures","score":0.5799999833106995},{"id":"https://openalex.org/keywords/methane","display_name":"methane","score":0.652999997138977},{"id":"https://openalex.org/keywords/ethane","display_name":"ethane","score":0.9980000257492065},{"id":"https://openalex.org/keywords/nitrogen","display_name":"nitrogen","score":0.9869999885559082},{"id":"https://openalex.org/keywords/adsorption-isotherms","display_name":"adsorption isotherms","score":0.8149999976158142},{"id":"https://openalex.org/keywords/langmuir-isotherm","display_name":"Langmuir isotherm","score":0.8460000157356262},{"id":"https://openalex.org/keywords/diffusion-selectivity","display_name":"diffusion selectivity","score":0.7919999957084656},{"id":"https://openalex.org/keywords/membrane-selectivity","display_name":"membrane selectivity","score":0.734000027179718},{"id":"https://openalex.org/keywords/adsorption-energy","display_name":"adsorption energy","score":0.9200000166893005},{"id":"https://openalex.org/keywords/dispersion-effects","display_name":"dispersion effects","score":0.5590000152587891}],"concepts":[{"id":"https://openalex.org/C2776345496","wikidata":"https://www.wikidata.org/wiki/Q131189","display_name":"Propane","level":2,"score":0.9261999726295471},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.9049999713897705},{"id":"https://openalex.org/C118792377","wikidata":"https://www.wikidata.org/wiki/Q108584245","display_name":"Selectivity","level":3,"score":0.7857999801635742},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.7168999910354614},{"id":"https://openalex.org/C177562468","wikidata":"https://www.wikidata.org/wiki/Q182893","display_name":"Dispersion (optics)","level":2,"score":0.6258000135421753},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.45100000500679016},{"id":"https://openalex.org/C69357855","wikidata":"https://www.wikidata.org/wiki/Q163214","display_name":"Diffusion","level":2,"score":0.4343000054359436},{"id":"https://openalex.org/C537208039","wikidata":"https://www.wikidata.org/wiki/Q627","display_name":"Nitrogen","level":2,"score":0.41350001096725464},{"id":"https://openalex.org/C41625074","wikidata":"https://www.wikidata.org/wiki/Q176088","display_name":"Membrane","level":2,"score":0.4122999906539917},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.39329999685287476},{"id":"https://openalex.org/C48372109","wikidata":"https://www.wikidata.org/wiki/Q3913","display_name":"Binary number","level":2,"score":0.3792000114917755},{"id":"https://openalex.org/C188721877","wikidata":"https://www.wikidata.org/wiki/Q103510","display_name":"Bar (unit)","level":2,"score":0.358599990606308},{"id":"https://openalex.org/C2777895876","wikidata":"https://www.wikidata.org/wiki/Q7447751","display_name":"Selective adsorption","level":3,"score":0.301800012588501},{"id":"https://openalex.org/C18411161","wikidata":"https://www.wikidata.org/wiki/Q17050218","display_name":"Gas separation","level":3,"score":0.2996000051498413},{"id":"https://openalex.org/C113196181","wikidata":"https://www.wikidata.org/wiki/Q485223","display_name":"Analytical Chemistry (journal)","level":2,"score":0.2989000082015991},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.27950000762939453},{"id":"https://openalex.org/C182283691","wikidata":"https://www.wikidata.org/wiki/Q978297","display_name":"Binary system","level":3,"score":0.27869999408721924},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.26980000734329224}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1016/j.comptc.2025.115577","doi":"https://doi.org/10.1016/j.comptc.2025.115577","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.comptc.2025.115577","pdf_url":null,"source":{"id":"https://openalex.org/S137947318","display_name":"Computational and Theoretical Chemistry","issn_l":"2210-271X","issn":["2210-271X","2210-2728"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","norway-1","poland-40","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational and Theoretical Chemistry","raw_type":"journal-article"},{"id":"pmh:oai:acikerisim.btu.edu.tr:20.500.12885/5643","doi":null,"is_oa":true,"landing_page_url":"https://hdl.handle.net/20.500.12885/5643","pdf_url":null,"source":{"id":"https://openalex.org/S7407055330","display_name":"Bursa Technical University Institutional Repository","issn_l":null,"issn":null,"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-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Article"}],"best_oa_location":{"id":"pmh:oai:acikerisim.btu.edu.tr:20.500.12885/5643","doi":null,"is_oa":true,"landing_page_url":"https://hdl.handle.net/20.500.12885/5643","pdf_url":null,"source":{"id":"https://openalex.org/S7407055330","display_name":"Bursa Technical University Institutional Repository","issn_l":null,"issn":null,"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-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320322626","display_name":"T\u00fcrkiye Bilimsel ve Teknolojik Ara\u015ft\u0131rma Kurumu","ror":"https://ror.org/04w9kkr77"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":63,"referenced_works":["https://openalex.org/W1969254675","https://openalex.org/W1974053155","https://openalex.org/W1985558127","https://openalex.org/W2001676859","https://openalex.org/W2004550299","https://openalex.org/W2014720560","https://openalex.org/W2014846755","https://openalex.org/W2028056984","https://openalex.org/W2029667189","https://openalex.org/W2030971064","https://openalex.org/W2036418946","https://openalex.org/W2038874864","https://openalex.org/W2062461420","https://openalex.org/W2065683180","https://openalex.org/W2069517281","https://openalex.org/W2084266203","https://openalex.org/W2084569482","https://openalex.org/W2087596773","https://openalex.org/W2092157292","https://openalex.org/W2113481168","https://openalex.org/W2120145199","https://openalex.org/W2138511470","https://openalex.org/W2164664732","https://openalex.org/W2317401029","https://openalex.org/W2322228655","https://openalex.org/W2346298894","https://openalex.org/W2442680037","https://openalex.org/W2491085471","https://openalex.org/W2550693603","https://openalex.org/W2561383859","https://openalex.org/W2569187552","https://openalex.org/W2581957266","https://openalex.org/W2768693183","https://openalex.org/W2770129046","https://openalex.org/W2902443272","https://openalex.org/W2911138451","https://openalex.org/W2947458856","https://openalex.org/W2967396522","https://openalex.org/W2996856252","https://openalex.org/W3002561488","https://openalex.org/W3007094376","https://openalex.org/W3016828663","https://openalex.org/W3039498520","https://openalex.org/W3097046446","https://openalex.org/W3159219706","https://openalex.org/W3161084314","https://openalex.org/W3168283757","https://openalex.org/W3171631635","https://openalex.org/W3184363228","https://openalex.org/W4221080253","https://openalex.org/W4225262063","https://openalex.org/W4283398894","https://openalex.org/W4285677995","https://openalex.org/W4294316770","https://openalex.org/W4296229291","https://openalex.org/W4303629057","https://openalex.org/W4310259552","https://openalex.org/W4317387718","https://openalex.org/W4387252829","https://openalex.org/W4392239157","https://openalex.org/W4392683891","https://openalex.org/W4402898735","https://openalex.org/W4404205955"],"related_works":["https://openalex.org/W4392239157","https://openalex.org/W860118650","https://openalex.org/W4387029117","https://openalex.org/W3007094376","https://openalex.org/W2211377451","https://openalex.org/W2581957266","https://openalex.org/W4417246730","https://openalex.org/W4303629057","https://openalex.org/W7129612298","https://openalex.org/W2102410614"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":3}],"updated_date":"2026-10-14T16:39:01.820549","created_date":"2025-10-29T00:00:00"}
