{"id":{"repo_id":"aachen","oai_identifier":"oai:publications.rwth-aachen.de:56518"},"canonical_url":"https://search.dev.ndltd.org/etd/aachen/oai:publications.rwth-aachen.de:56518","repository":{"repo_id":"aachen","name":"RWTH Aachen University","base_url":"https://publications.rwth-aachen.de/oai2d"},"display":{"title":"Entwicklung der Gruppenbeitragsmethode GEQUAC zur thermodynamischen Beschreibung ausgeprägt nichtidealer Gemische","abstract":"In this study the physically founded excess Gibbs-energy model GEQUAC for the description of strongly non-ideal mixtures is analyzed and further developed. According to the model concept the interactions in the liquid mixture take place between different poles on the molecular surface. The characteristics of these interactions can be distinguished according to their strength and the size of the surface area. Fitting the model parameters to carefully selected binary VLE and hE data of alcohol + alkane and ketone + alkane mixtures in homologous series indicates that GEQUAC represents a promising group contribution method. The results illustrate that the thermodynamic behavior of associating as well as non-associating mixtures can be described comprehensively based on a unified set of parameters. These parameters show physical relevance and aggree with ab initio quantum mechanical calculations. Differences in molecular structure, e.g. for isomeres are exlusively considered by exchange-entropy parameters. These parameters can be quantified by Monte-Carlo simulations for lattice systems based on simplifying assumptions for the particles involved.","abstract_html":"In this study the physically founded excess Gibbs-energy model GEQUAC for the description of strongly non-ideal mixtures is analyzed and further developed. According to the model concept the interactions in the liquid mixture take place between different poles on the molecular surface. The characteristics of these interactions can be distinguished according to their strength and the size of the surface area. Fitting the model parameters to carefully selected binary VLE and hE data of alcohol + alkane and ketone + alkane mixtures in homologous series indicates that GEQUAC represents a promising group contribution method. The results illustrate that the thermodynamic behavior of associating as well as non-associating mixtures can be described comprehensively based on a unified set of parameters. These parameters show physical relevance and aggree with ab initio quantum mechanical calculations. Differences in molecular structure, e.g. for isomeres are exlusively considered by exchange-entropy parameters. These parameters can be quantified by Monte-Carlo simulations for lattice systems based on simplifying assumptions for the particles involved.","abstract_has_math":false,"creators":["Ehlker, Gerhard Heinrich"],"institution":"Publikationsserver der RWTH Aachen University","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":null,"school":null,"contributors":["Pfennig, Andreas"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2001,"date_issued":"2001","date_published":"2001","updated_at":"2026-07-30T19:41:53Z","subjects":["info:eu-repo/classification/ddc/530","Physik","Binäres Gemisch","Mischungsenthalpie","Gruppenbeitragsmodell","Gemisch","Thermodynamischer Zustand"],"languages":["ger"],"rights":["info:eu-repo/semantics/openAccess"],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["https://publications.rwth-aachen.de/search?p=id:%22RWTH-CONV-118614%22"],"render_values":[{"text":"https://publications.rwth-aachen.de/search?p=id:%22RWTH-CONV-118614%22","href":"https://publications.rwth-aachen.de/search?p=id:%22RWTH-CONV-118614%22","code":true}]}]},"links":{"outbound_url":"https://publications.rwth-aachen.de/record/56518","outbound_label":"Repository record","outbound_source":"dc:identifier"},"source_record":{"url":"https://publications.rwth-aachen.de/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Apublications.rwth-aachen.de%3A56518","prefix":"oai_dc"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Pfennig, Andreas"]},{"key":"dc:creator","label":"Author","values":["Ehlker, Gerhard Heinrich"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:coverage","label":"Dc Coverage","values":["DE"]},{"key":"dc:date","label":"Dc Date","values":["2001"]},{"key":"dc:publisher","label":"Institution","values":["Publikationsserver der RWTH Aachen University"]},{"key":"dc:relation","label":"Dc Relation","values":["info:eu-repo/semantics/altIdentifier/urn/urn:nbn:de:hbz:82-opus-1849"]},{"key":"dc:type","label":"Dc Type","values":["info:eu-repo/semantics/doctoralThesis","info:eu-repo/semantics/publishedVersion"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["info:eu-repo/classification/ddc/530","Physik","Binäres Gemisch","Mischungsenthalpie","Gruppenbeitragsmodell","Gemisch","Thermodynamischer Zustand"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["ger"]},{"key":"dc:rights","label":"Dc Rights","values":["info:eu-repo/semantics/openAccess"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["https://publications.rwth-aachen.de/record/56518","https://publications.rwth-aachen.de/search?p=id:%22RWTH-CONV-118614%22"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["In this study the physically founded excess Gibbs-energy model GEQUAC for the description of strongly non-ideal mixtures is analyzed and further developed. According to the model concept the interactions in the liquid mixture take place between different poles on the molecular surface. The characteristics of these interactions can be distinguished according to their strength and the size of the surface area. Fitting the model parameters to carefully selected binary VLE and hE data of alcohol + alkane and ketone + alkane mixtures in homologous series indicates that GEQUAC represents a promising group contribution method. The results illustrate that the thermodynamic behavior of associating as well as non-associating mixtures can be described comprehensively based on a unified set of parameters. These parameters show physical relevance and aggree with ab initio quantum mechanical calculations. Differences in molecular structure, e.g. for isomeres are exlusively considered by exchange-entropy parameters. 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The characteristics of these interactions can be distinguished according to their strength and the size of the surface area. Fitting the model parameters to carefully selected binary VLE and hE data of alcohol + alkane and ketone + alkane mixtures in homologous series indicates that GEQUAC represents a promising group contribution method. The results illustrate that the thermodynamic behavior of associating as well as non-associating mixtures can be described comprehensively based on a unified set of parameters. These parameters show physical relevance and aggree with ab initio quantum mechanical calculations. Differences in molecular structure, e.g. for isomeres are exlusively considered by exchange-entropy parameters. 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