{"id":"https://openalex.org/W4291014083","doi":"https://doi.org/10.1016/j.cpc.2022.108494","title":"GraphIAST: A graphical user interface software for Ideal Adsorption Solution Theory (IAST) calculations","display_name":"GraphIAST: A graphical user interface software for Ideal Adsorption Solution Theory (IAST) calculations","publication_year":2022,"publication_date":"2022-08-11","ids":{"openalex":"https://openalex.org/W4291014083","doi":"https://doi.org/10.1016/j.cpc.2022.108494"},"language":"en","primary_location":{"id":"doi:10.1016/j.cpc.2022.108494","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.cpc.2022.108494","pdf_url":null,"source":{"id":"https://openalex.org/S142305363","display_name":"Computer Physics Communications","issn_l":"0010-4655","issn":["0010-4655","1879-2944"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computer Physics Communications","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1016/j.cpc.2022.108494","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5009507114","display_name":"Ellen Dautzenberg","orcid":"https://orcid.org/0000-0003-0929-8774"},"institutions":[{"id":"https://openalex.org/I913481162","display_name":"Wageningen University & Research","ror":"https://ror.org/04qw24q55","country_code":"NL","type":"education","lineage":["https://openalex.org/I913481162"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Ellen Dautzenberg","raw_affiliation_strings":["Laboratory of Organic Chemistry, Wageningen University, Stippeneng 4, 6708WE Wageningen, the Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Organic Chemistry, Wageningen University, Stippeneng 4, 6708WE Wageningen, the Netherlands","institution_ids":["https://openalex.org/I913481162"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062515099","display_name":"Simon van Hurne","orcid":"https://orcid.org/0000-0001-8012-5468"},"institutions":[{"id":"https://openalex.org/I913481162","display_name":"Wageningen University & Research","ror":"https://ror.org/04qw24q55","country_code":"NL","type":"education","lineage":["https://openalex.org/I913481162"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Simon van Hurne","raw_affiliation_strings":["Laboratory of Organic Chemistry, Wageningen University, Stippeneng 4, 6708WE Wageningen, the Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Organic Chemistry, Wageningen University, Stippeneng 4, 6708WE Wageningen, the Netherlands","institution_ids":["https://openalex.org/I913481162"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5002643806","display_name":"Maarten M. J. Smulders","orcid":"https://orcid.org/0000-0002-6855-0426"},"institutions":[{"id":"https://openalex.org/I913481162","display_name":"Wageningen University & Research","ror":"https://ror.org/04qw24q55","country_code":"NL","type":"education","lineage":["https://openalex.org/I913481162"]}],"countries":["NL"],"is_corresponding":true,"raw_author_name":"Maarten M.J. Smulders","raw_affiliation_strings":["Laboratory of Organic Chemistry, Wageningen University, Stippeneng 4, 6708WE Wageningen, the Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Organic Chemistry, Wageningen University, Stippeneng 4, 6708WE Wageningen, the Netherlands","institution_ids":["https://openalex.org/I913481162"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5080571080","display_name":"Louis C. P. M. de Smet","orcid":"https://orcid.org/0000-0001-7252-4047"},"institutions":[{"id":"https://openalex.org/I913481162","display_name":"Wageningen University & Research","ror":"https://ror.org/04qw24q55","country_code":"NL","type":"education","lineage":["https://openalex.org/I913481162"]}],"countries":["NL"],"is_corresponding":true,"raw_author_name":"Louis C.P.M. de Smet","raw_affiliation_strings":["Laboratory of Organic Chemistry, Wageningen University, Stippeneng 4, 6708WE Wageningen, the Netherlands"],"raw_orcid":"https://orcid.org/0000-0001-7252-4047","affiliations":[{"raw_affiliation_string":"Laboratory of Organic Chemistry, Wageningen University, Stippeneng 4, 6708WE Wageningen, the Netherlands","institution_ids":["https://openalex.org/I913481162"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5002643806","https://openalex.org/A5080571080"],"corresponding_institution_ids":["https://openalex.org/I913481162"],"apc_list":{"value":3670,"currency":"USD","value_usd":3670},"apc_paid":{"value":3670,"currency":"USD","value_usd":3670},"fwci":4.1787,"has_fulltext":true,"cited_by_count":54,"citation_normalized_percentile":{"value":0.9523549,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":100},"biblio":{"volume":"280","issue":null,"first_page":"108494","last_page":"108494"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10967","display_name":"Carbon Dioxide Capture Technologies","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/2210","display_name":"Mechanical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10967","display_name":"Carbon Dioxide Capture Technologies","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/2210","display_name":"Mechanical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11362","display_name":"Membrane Separation and Gas Transport","score":0.998199999332428,"subfield":{"id":"https://openalex.org/subfields/2210","display_name":"Mechanical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11784","display_name":"CO2 Reduction Techniques and Catalysts","score":0.9916999936103821,"subfield":{"id":"https://openalex.org/subfields/2105","display_name":"Renewable Energy, Sustainability and the Environment"},"field":{"id":"https://openalex.org/fields/21","display_name":"Energy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/adsorption","display_name":"Adsorption","score":0.6649271249771118},{"id":"https://openalex.org/keywords/python","display_name":"Python (programming language)","score":0.6456919312477112},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.6344833374023438},{"id":"https://openalex.org/keywords/porous-medium","display_name":"Porous medium","score":0.6321118474006653},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5491538047790527},{"id":"https://openalex.org/keywords/graphical-user-interface","display_name":"Graphical user interface","score":0.5149295926094055},{"id":"https://openalex.org/keywords/porosity","display_name":"Porosity","score":0.3896871507167816},{"id":"https://openalex.org/keywords/process-engineering","display_name":"Process engineering","score":0.37010622024536133},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.28208205103874207},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2310117483139038},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.14721229672431946},{"id":"https://openalex.org/keywords/operating-system","display_name":"Operating system","score":0.11803999543190002},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.10746783018112183},{"id":"https://openalex.org/keywords/composite-material","display_name":"Composite material","score":0.07163578271865845}],"concepts":[{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.6649271249771118},{"id":"https://openalex.org/C519991488","wikidata":"https://www.wikidata.org/wiki/Q28865","display_name":"Python (programming language)","level":2,"score":0.6456919312477112},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.6344833374023438},{"id":"https://openalex.org/C105569014","wikidata":"https://www.wikidata.org/wiki/Q3271208","display_name":"Porous medium","level":3,"score":0.6321118474006653},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5491538047790527},{"id":"https://openalex.org/C37789001","wikidata":"https://www.wikidata.org/wiki/Q782543","display_name":"Graphical user interface","level":2,"score":0.5149295926094055},{"id":"https://openalex.org/C6648577","wikidata":"https://www.wikidata.org/wiki/Q622669","display_name":"Porosity","level":2,"score":0.3896871507167816},{"id":"https://openalex.org/C21880701","wikidata":"https://www.wikidata.org/wiki/Q2144042","display_name":"Process engineering","level":1,"score":0.37010622024536133},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.28208205103874207},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2310117483139038},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.14721229672431946},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.11803999543190002},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.10746783018112183},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.07163578271865845}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1016/j.cpc.2022.108494","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.cpc.2022.108494","pdf_url":null,"source":{"id":"https://openalex.org/S142305363","display_name":"Computer Physics Communications","issn_l":"0010-4655","issn":["0010-4655","1879-2944"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computer Physics Communications","raw_type":"journal-article"},{"id":"pmh:oai:library.wur.nl:wurpubs/601751","is_oa":true,"landing_page_url":"https://research.wur.nl/en/publications/graphiast-a-graphical-user-interface-software-for-ideal-adsorptio","pdf_url":"https://edepot.wur.nl/576743","source":{"id":"https://openalex.org/S4210201231","display_name":"Socio-Environmental Systems Modeling","issn_l":"2663-3027","issn":["2663-3027"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ISSN: 0010-4655","raw_type":"Article/Letter to editor"}],"best_oa_location":{"id":"doi:10.1016/j.cpc.2022.108494","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.cpc.2022.108494","pdf_url":null,"source":{"id":"https://openalex.org/S142305363","display_name":"Computer Physics Communications","issn_l":"0010-4655","issn":["0010-4655","1879-2944"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computer Physics Communications","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/12","score":0.4099999964237213,"display_name":"Responsible consumption and production"}],"awards":[{"id":"https://openalex.org/G196919446","display_name":null,"funder_award_id":"740.018.004","funder_id":"https://openalex.org/F4320321800","funder_display_name":"Nederlandse Organisatie voor Wetenschappelijk Onderzoek"},{"id":"https://openalex.org/G3792859643","display_name":null,"funder_award_id":"016.Vidi.189.031","funder_id":"https://openalex.org/F4320321800","funder_display_name":"Nederlandse Organisatie voor Wetenschappelijk Onderzoek"}],"funders":[{"id":"https://openalex.org/F4320321011","display_name":"Wageningen University and Research Centre","ror":"https://ror.org/04qw24q55"},{"id":"https://openalex.org/F4320321800","display_name":"Nederlandse Organisatie voor Wetenschappelijk Onderzoek","ror":"https://ror.org/04jsz6e67"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":17,"referenced_works":["https://openalex.org/W1996651056","https://openalex.org/W2051569724","https://openalex.org/W2094774149","https://openalex.org/W2131082957","https://openalex.org/W2212542377","https://openalex.org/W2769585975","https://openalex.org/W2772501697","https://openalex.org/W2784350055","https://openalex.org/W2889015123","https://openalex.org/W2978213904","https://openalex.org/W2994009855","https://openalex.org/W3043569904","https://openalex.org/W3116337110","https://openalex.org/W3202244198","https://openalex.org/W4200399204","https://openalex.org/W4206192409","https://openalex.org/W4210588784"],"related_works":["https://openalex.org/W2341492732","https://openalex.org/W3187193180","https://openalex.org/W106542691","https://openalex.org/W1699080303","https://openalex.org/W4297799326","https://openalex.org/W3116064965","https://openalex.org/W4287027380","https://openalex.org/W3193760048","https://openalex.org/W3034716491","https://openalex.org/W4240625990"],"abstract_inverted_index":{"Industrial":[0],"exhaust":[1,22],"gases":[2,39,58],"have":[3,195,349],"a":[4,16,174,197,214,244,335,339],"strong":[5],"environmental":[6],"impact,":[7],"including":[8],"on":[9,189,224,319],"global":[10],"warming.":[11],"Carbon":[12],"dioxide":[13],"(CO2)":[14],"is":[15,32,114,253],"prominent":[17],"example":[18],"of":[19,63,109,161,306,342],"such":[20,110],"an":[21],"gas.":[23],"Therefore,":[24,240],"CO2":[25],"capture":[26],"and":[27,101,181,205,219,230,331,359],"storage":[28],"in":[29,105,314],"industrial":[30],"processes":[31],"becoming":[33],"increasingly":[34],"important.":[35],"Preferably,":[36],"these":[37],"emitted":[38],"are":[40,69],"separated":[41],"before":[42],"their":[43,77,88,95,118,262,320],"release":[44],"into":[45,334],"the":[46,56,126,159,190,225,312,327,346],"environment.":[47],"Such":[48],"applications":[49],"require":[50],"selective":[51],"gas":[52,74,107,119,166,186,267,316],"separation":[53,120,167,268],"to":[54,60,72,83,116,136,255,260,276,310,352],"isolate":[55],"harmful":[57],"or":[59,154],"allow":[61],"recycling":[62],"industrially":[64],"relevant":[65],"gases.":[66],"Porous":[67],"materials":[68,151,164,258,264],"promising":[70],"candidates":[71],"achieve":[73],"separation,":[75],"since":[76],"large":[78,85],"surface":[79],"area":[80],"enables":[81],"them":[82],"adsorb":[84],"quantities":[86],"while":[87],"selectivity":[89,182,208,313,347],"can":[90,122,133,233],"be":[91,123,134,234],"tuned":[92],"by":[93],"controlling":[94],"chemical":[96],"composition.":[97],"Modelling":[98],"adsorption":[99],"behavior":[100],"calculating":[102],"corresponding":[103],"selectivities":[104,354],"multicomponent":[106],"mixtures":[108,187,317],"porous":[111,163,263],"materials,":[112],"which":[113,132,252],"essential":[115],"quantify":[117],"performance,":[121],"achieved":[124],"through":[125],"Ideal":[127],"Adsorption":[128],"Solution":[129,324],"Theory":[130],"(IAST),":[131],"challenging":[135],"perform.":[137],"The":[138,217],"current":[139],"available":[140],"softwares":[141],"for":[142,165,178,184,246,249,265,338],"IAST":[143,179,247,309,343],"calculations":[144,248],"demand":[145],"programming":[146],"knowledge":[147],"that":[148],"not":[149],"every":[150],"scientist":[152],"has":[153,155],"access":[156],"to,":[157],"limiting":[158],"development":[160],"new":[162],"purposes.":[168],"In":[169],"this":[170,333],"paper,":[171],"we":[172],"present":[173],"simple,":[175],"user-friendly":[176],"program":[177,277],"loading":[180],"predictions":[183,209,348],"binary":[185,315],"based":[188,318],"Python":[191,289],"module":[192],"pyIAST.":[193],"We":[194],"developed":[196],"graphical":[198],"user":[199],"interface":[200],"resembling":[201],"commonly":[202],"known":[203],"software":[204,242],"made":[206],"three-dimensional":[207],"easily":[210],"accessible":[211],"within":[212],"just":[213],"few":[215],"clicks.":[216],"input":[218],"output":[220],"data":[221,232],"structure":[222],"relies":[223],"widely":[226],"used":[227],"*.csv":[228],"format":[229],"isotherm":[231],"fitted":[235],"with":[236],"various":[237],"established":[238],"models.":[239],"our":[241],"provides":[243],"platform":[245],"non-programming":[250],"researchers,":[251],"expected":[254],"enable":[256],"more":[257],"scientists":[259],"screen":[261],"desired":[266],"properties.":[269],"Program":[270],"Title:":[271],"GraphIAST":[272],"CPC":[273],"Library":[274],"link":[275],"files:":[278],"https://doi.org/10.17632/ytc64xwcr5.1":[279],"Developer's":[280],"repository":[281],"link:":[282],"https://github.com/ORC-WUR/GraphIAST":[283],"Licensing":[284],"provisions:":[285],"MIT":[286],"Programming":[287],"language:":[288],"External":[290],"Routines:":[291],"Math,":[292],"Matplotlib,":[293],"Numpy,":[294],"Pandas,":[295],"PIL,":[296],"pyIAST,":[297],"Tkinter":[298],"Supplementary":[299],"material:":[300],"User":[301],"Manual,":[302],"Case":[303],"studies":[304],"Nature":[305],"problem:":[307],"Using":[308],"predict":[311],"pure":[321],"component":[322],"isotherms.":[323],"method:":[325],"Employing":[326],"pyIAST":[328],"package":[329],"[1]":[330],"incorporating":[332],"GUI":[336],"surrounding":[337],"facilitated":[340],"use":[341],"analysis.":[344],"Additionally,":[345],"been":[350],"extended":[351],"multiple":[353],"at":[355],"different":[356],"mole":[357],"fractions":[358],"pressures.":[360],"C.M.":[361],"Simon,":[362],"B.":[363],"Smit,":[364],"M.":[365],"Haranczyk,":[366],"Comput.":[367],"Phys.":[368],"Commun.":[369],"200":[370],"(2016)":[371],"364\u2013380.":[372]},"counts_by_year":[{"year":2026,"cited_by_count":12},{"year":2025,"cited_by_count":11},{"year":2024,"cited_by_count":19},{"year":2023,"cited_by_count":11},{"year":2022,"cited_by_count":1}],"updated_date":"2026-05-15T08:27:34.491423","created_date":"2025-10-10T00:00:00"}
