{"id":"https://openalex.org/W1965878508","doi":"https://doi.org/10.1021/ci800345e","title":"ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 3. Binary Mixtures","display_name":"ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 3. Binary Mixtures","publication_year":2009,"publication_date":"2009-01-23","ids":{"openalex":"https://openalex.org/W1965878508","doi":"https://doi.org/10.1021/ci800345e","mag":"1965878508","pmid":"https://pubmed.ncbi.nlm.nih.gov/19434848"},"language":"en","primary_location":{"id":"doi:10.1021/ci800345e","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci800345e","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5030586147","display_name":"Vladimir Diky","orcid":"https://orcid.org/0000-0003-3546-6559"},"institutions":[{"id":"https://openalex.org/I1321296531","display_name":"National Institute of Standards and Technology","ror":"https://ror.org/05xpvk416","country_code":"US","type":"funder","lineage":["https://openalex.org/I1321296531","https://openalex.org/I1343035065"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Vladimir Diky","raw_affiliation_strings":["Thermophysical Properties Division, National Institute of Standards and Technology, Boulder, Colorado 80305-3328","Thermophysical Properties Division, National Institute of Standards and Technology, Boulder, Colorado 80305-3328, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Thermophysical Properties Division, National Institute of Standards and Technology, Boulder, Colorado 80305-3328","institution_ids":["https://openalex.org/I1321296531"]},{"raw_affiliation_string":"Thermophysical Properties Division, National Institute of Standards and Technology, Boulder, Colorado 80305-3328, USA","institution_ids":["https://openalex.org/I1321296531"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073114894","display_name":"Robert D. Chirico","orcid":"https://orcid.org/0000-0001-7139-5378"},"institutions":[{"id":"https://openalex.org/I1321296531","display_name":"National Institute of Standards and Technology","ror":"https://ror.org/05xpvk416","country_code":"US","type":"funder","lineage":["https://openalex.org/I1321296531","https://openalex.org/I1343035065"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Robert D. Chirico","raw_affiliation_strings":["Thermophysical Properties Division, National Institute of Standards and Technology, Boulder, Colorado 80305-3328"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Thermophysical Properties Division, National Institute of Standards and Technology, Boulder, Colorado 80305-3328","institution_ids":["https://openalex.org/I1321296531"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110162021","display_name":"Andrei F. Kazakov","orcid":null},"institutions":[{"id":"https://openalex.org/I1321296531","display_name":"National Institute of Standards and Technology","ror":"https://ror.org/05xpvk416","country_code":"US","type":"funder","lineage":["https://openalex.org/I1321296531","https://openalex.org/I1343035065"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Andrei F. Kazakov","raw_affiliation_strings":["Thermophysical Properties Division, National Institute of Standards and Technology, Boulder, Colorado 80305-3328"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Thermophysical Properties Division, National Institute of Standards and Technology, Boulder, Colorado 80305-3328","institution_ids":["https://openalex.org/I1321296531"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005760386","display_name":"Chris D. Muzny","orcid":"https://orcid.org/0000-0003-1153-983X"},"institutions":[{"id":"https://openalex.org/I1321296531","display_name":"National Institute of Standards and Technology","ror":"https://ror.org/05xpvk416","country_code":"US","type":"funder","lineage":["https://openalex.org/I1321296531","https://openalex.org/I1343035065"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Chris D. Muzny","raw_affiliation_strings":["Thermophysical Properties Division, National Institute of Standards and Technology, Boulder, Colorado 80305-3328"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Thermophysical Properties Division, National Institute of Standards and Technology, Boulder, Colorado 80305-3328","institution_ids":["https://openalex.org/I1321296531"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5000721808","display_name":"Michael Frenkel","orcid":null},"institutions":[{"id":"https://openalex.org/I1321296531","display_name":"National Institute of Standards and Technology","ror":"https://ror.org/05xpvk416","country_code":"US","type":"funder","lineage":["https://openalex.org/I1321296531","https://openalex.org/I1343035065"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Michael Frenkel","raw_affiliation_strings":["Thermophysical Properties Division, National Institute of Standards and Technology, Boulder, Colorado 80305-3328"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Thermophysical Properties Division, National Institute of Standards and Technology, Boulder, Colorado 80305-3328","institution_ids":["https://openalex.org/I1321296531"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":4.1336,"has_fulltext":false,"cited_by_count":50,"citation_normalized_percentile":{"value":0.93464189,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"49","issue":"2","first_page":"503","last_page":"517"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10402","display_name":"Phase Equilibria and Thermodynamics","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical 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/T10402","display_name":"Phase Equilibria and Thermodynamics","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical 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/T12852","display_name":"Chemical Thermodynamics and Molecular Structure","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic 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/T10962","display_name":"Thermodynamic properties of mixtures","score":0.9947999715805054,"subfield":{"id":"https://openalex.org/subfields/1507","display_name":"Fluid Flow and Transfer Processes"},"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/uniquac","display_name":"UNIQUAC","score":0.8463715314865112},{"id":"https://openalex.org/keywords/non-random-two-liquid-model","display_name":"Non-random two-liquid model","score":0.720671534538269},{"id":"https://openalex.org/keywords/binary-number","display_name":"Binary number","score":0.573342502117157},{"id":"https://openalex.org/keywords/component","display_name":"Component (thermodynamics)","score":0.5714936256408691},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.5701497197151184},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.4799628257751465},{"id":"https://openalex.org/keywords/activity-coefficient","display_name":"Activity coefficient","score":0.46305131912231445},{"id":"https://openalex.org/keywords/viscosity","display_name":"Viscosity","score":0.4489903450012207},{"id":"https://openalex.org/keywords/thermal-conductivity","display_name":"Thermal conductivity","score":0.43840619921684265},{"id":"https://openalex.org/keywords/vapor\u2013liquid-equilibrium","display_name":"Vapor\u2013liquid equilibrium","score":0.43055298924446106},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4127844274044037},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3474523425102234},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.21031585335731506},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.12413135170936584},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.11587107181549072}],"concepts":[{"id":"https://openalex.org/C71317302","wikidata":"https://www.wikidata.org/wiki/Q904871","display_name":"UNIQUAC","level":5,"score":0.8463715314865112},{"id":"https://openalex.org/C40117563","wikidata":"https://www.wikidata.org/wiki/Q1996101","display_name":"Non-random two-liquid model","level":4,"score":0.720671534538269},{"id":"https://openalex.org/C48372109","wikidata":"https://www.wikidata.org/wiki/Q3913","display_name":"Binary number","level":2,"score":0.573342502117157},{"id":"https://openalex.org/C168167062","wikidata":"https://www.wikidata.org/wiki/Q1117970","display_name":"Component (thermodynamics)","level":2,"score":0.5714936256408691},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.5701497197151184},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.4799628257751465},{"id":"https://openalex.org/C170961132","wikidata":"https://www.wikidata.org/wiki/Q745224","display_name":"Activity coefficient","level":3,"score":0.46305131912231445},{"id":"https://openalex.org/C127172972","wikidata":"https://www.wikidata.org/wiki/Q128709","display_name":"Viscosity","level":2,"score":0.4489903450012207},{"id":"https://openalex.org/C97346530","wikidata":"https://www.wikidata.org/wiki/Q487005","display_name":"Thermal conductivity","level":2,"score":0.43840619921684265},{"id":"https://openalex.org/C33038907","wikidata":"https://www.wikidata.org/wiki/Q10273440","display_name":"Vapor\u2013liquid equilibrium","level":2,"score":0.43055298924446106},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4127844274044037},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3474523425102234},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.21031585335731506},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.12413135170936584},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.11587107181549072},{"id":"https://openalex.org/C94375191","wikidata":"https://www.wikidata.org/wiki/Q11205","display_name":"Arithmetic","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/ci800345e","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci800345e","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:19434848","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/19434848","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":31,"referenced_works":["https://openalex.org/W4861424","https://openalex.org/W81190352","https://openalex.org/W141911618","https://openalex.org/W304523915","https://openalex.org/W1528833876","https://openalex.org/W1976883040","https://openalex.org/W1981083099","https://openalex.org/W1982210647","https://openalex.org/W1984292397","https://openalex.org/W1992623294","https://openalex.org/W2001729000","https://openalex.org/W2005565833","https://openalex.org/W2033638126","https://openalex.org/W2039780586","https://openalex.org/W2043254339","https://openalex.org/W2048438785","https://openalex.org/W2078639426","https://openalex.org/W2085237940","https://openalex.org/W2129288307","https://openalex.org/W2134538640","https://openalex.org/W2144047865","https://openalex.org/W2159544707","https://openalex.org/W2171250148","https://openalex.org/W2314077734","https://openalex.org/W2432517183","https://openalex.org/W2496532900","https://openalex.org/W2622939473","https://openalex.org/W2981572606","https://openalex.org/W4230211724","https://openalex.org/W4246968826","https://openalex.org/W4253400081"],"related_works":["https://openalex.org/W4232440794","https://openalex.org/W2789841390","https://openalex.org/W391691635","https://openalex.org/W2912174433","https://openalex.org/W2087551529","https://openalex.org/W2078196941","https://openalex.org/W2043597545","https://openalex.org/W2327514725","https://openalex.org/W1998020038","https://openalex.org/W2875088150"],"abstract_inverted_index":{"ThermoData":[0],"Engine":[1],"(TDE)":[2],"is":[3,70,145],"the":[4,10,25,32,87,95,99,120,130,138],"first":[5,26],"full-scale":[6],"software":[7],"implementation":[8,118,136],"of":[9,28,34,49,65,98,119,123,137,149,151],"dynamic":[11,139],"data":[12,51,140],"evaluation":[13,33,141,148],"concept,":[14],"as":[15],"reported":[16],"recently":[17],"in":[18,68,127],"this":[19,29],"journal.":[20],"The":[21],"present":[22],"paper":[23],"describes":[24],"application":[27],"concept":[30,142],"to":[31,94],"thermophysical":[35],"properties":[36,115],"for":[37,47,117,143,153,162],"binary":[38],"chemical":[39],"systems.":[40],"Five":[41],"activity-coefficient":[42,131],"models":[43,67,125,132],"have":[44],"been":[45],"implemented":[46],"representation":[48],"phase-equilibrium":[50],"(vapor-liquid,":[52],"liquid-liquid,":[53],"and":[54,62,86,90,113,159],"solid-liquid":[55],"equilibrium):":[56],"NRTL,":[57],"UNIQUAC,":[58],"Van":[59],"Laar,":[60],"Margules/Redlich-Kister,":[61],"Wilson.":[63],"Implementation":[64],"these":[66],"TDE":[69],"fully":[71],"described.":[72],"Properties":[73],"modeled":[74],"individually":[75],"are":[76,101,133,165],"densities,":[77],"surface":[78],"tensions,":[79],"critical":[80,82],"temperatures,":[81],"pressures,":[83],"excess":[84],"enthalpies,":[85],"transport":[88],"properties-viscosity":[89],"thermal":[91],"conductivity.":[92],"Extensions":[93],"class":[96],"structure":[97],"program":[100],"described":[102],"with":[103,129,147],"emphasis":[104],"on":[105],"special":[106],"features":[107],"allowing":[108],"close":[109],"linkage":[110],"between":[111],"mixture":[112],"pure-component":[114],"required":[116],"models.":[121],"Details":[122],"gas-phase":[124],"used":[126],"conjunction":[128],"shown.":[134],"Initial":[135],"reactions":[144],"demonstrated":[146],"enthalpies":[150],"formation":[152],"compounds":[154],"containing":[155],"carbon,":[156],"hydrogen,":[157],"oxygen,":[158],"nitrogen.":[160],"Directions":[161],"future":[163],"enhancements":[164],"outlined.":[166]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":1},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":5},{"year":2013,"cited_by_count":6},{"year":2012,"cited_by_count":2}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}