DC FieldValueLanguage
dc.contributor.authorGerlach, Thomas-
dc.contributor.authorMüller, Simon-
dc.contributor.authorSmirnova, Irina-
dc.date.accessioned2019-04-25T08:15:42Z-
dc.date.available2019-04-25T08:15:42Z-
dc.date.issued2018-01-
dc.identifier.citationAIChE Journal 1 (64): 272-285 (2018-01)de_DE
dc.identifier.issn0001-1541de_DE
dc.identifier.urihttp://hdl.handle.net/11420/2421-
dc.description.abstractA new electrolyte model, which is based on the predictive thermodynamic model COSMO-RS, is presented. For this purpose, an implementation of COSMO-RS that allows the integration of multiple segment descriptors was developed. To aid in the development of the electrolyte model, a new technique is presented that allows the evaluation of the different contributions of the interaction terms of COSMO-RS to the partial molar enthalpies. General empirical interaction energy equations are introduced into the electrolyte model. They are parameterized based on a large training set of mean ionic activity coefficients as well as liquid–liquid equilibrium data close to ambient conditions. The model is shown to be capable of predicting properties of systems containing anions that were not part of the training set of the model. Furthermore, it is demonstrated that the model can also lead to satisfying predictions if compared to vapor–liquid equilibrium data. © 2017 American Institute of Chemical Engineers AIChE J, 63: 272–285, 2018.en
dc.language.isoende_DE
dc.relation.ispartofAIChE journalde_DE
dc.titleDevelopment of a COSMO-RS based model for the calculation of phase equilibria in electrolyte systemsde_DE
dc.typeArticlede_DE
dc.type.diniarticle-
dcterms.DCMITypeText-
tuhh.abstract.englishA new electrolyte model, which is based on the predictive thermodynamic model COSMO-RS, is presented. For this purpose, an implementation of COSMO-RS that allows the integration of multiple segment descriptors was developed. To aid in the development of the electrolyte model, a new technique is presented that allows the evaluation of the different contributions of the interaction terms of COSMO-RS to the partial molar enthalpies. General empirical interaction energy equations are introduced into the electrolyte model. They are parameterized based on a large training set of mean ionic activity coefficients as well as liquid–liquid equilibrium data close to ambient conditions. The model is shown to be capable of predicting properties of systems containing anions that were not part of the training set of the model. Furthermore, it is demonstrated that the model can also lead to satisfying predictions if compared to vapor–liquid equilibrium data. © 2017 American Institute of Chemical Engineers AIChE J, 63: 272–285, 2018.de_DE
tuhh.publisher.doi10.1002/aic.15875-
tuhh.publication.instituteThermische Verfahrenstechnik V-8de_DE
tuhh.type.opus(wissenschaftlicher) Artikel-
tuhh.institute.germanThermische Verfahrenstechnik V-8de
tuhh.institute.englishThermische Verfahrenstechnik V-8de_DE
tuhh.gvk.hasppnfalse-
dc.type.driverarticle-
dc.type.casraiJournal Article-
tuhh.container.issue1de_DE
tuhh.container.volume64de_DE
tuhh.container.startpage272de_DE
tuhh.container.endpage285de_DE
item.fulltextNo Fulltext-
item.languageiso639-1en-
item.creatorGNDGerlach, Thomas-
item.creatorGNDMüller, Simon-
item.creatorGNDSmirnova, Irina-
item.cerifentitytypePublications-
item.openairecristypehttp://purl.org/coar/resource_type/c_6501-
item.creatorOrcidGerlach, Thomas-
item.creatorOrcidMüller, Simon-
item.creatorOrcidSmirnova, Irina-
item.openairetypeArticle-
item.grantfulltextnone-
crisitem.author.deptThermische Verfahrenstechnik V-8-
crisitem.author.deptThermische Verfahrenstechnik V-8-
crisitem.author.deptThermische Verfahrenstechnik V-8-
crisitem.author.orcid0000-0003-1684-6994-
crisitem.author.orcid0000-0003-4503-4039-
crisitem.author.parentorgStudiendekanat Verfahrenstechnik-
crisitem.author.parentorgStudiendekanat Verfahrenstechnik-
crisitem.author.parentorgStudiendekanat Verfahrenstechnik-
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