Development of a method for predictive calculations density of ionic liquids in a wide range of temperature and pressure
| Autor(a) principal: | |
|---|---|
| Data de Publicação: | 2014 |
| Tipo de documento: | Dissertação |
| Idioma: | por |
| Título da fonte: | Biblioteca Digital de Teses e Dissertações da UFC |
| Texto Completo: | http://www.teses.ufc.br/tde_busca/arquivo.php?codArquivo=13986 |
Resumo: | Ionic liquids are compounds of considerable interest due to their unique physicochemical properties. A detailed knowledge of these properties is of great importance. In particular, the liquid density is a very important property required in many design problems and, therefore, in process simulation . Experimental measurements of this property is not viable for all the existing ionic liquids . Therefore, development of new methods for its estimation is essential. In this work , a new group contribution model capable of estimating ionic liquids density over a wide range of temperatur e (251.62 â 473. 15 K) is proposed. This method ( â GCVOL - IL â ) is an extension of a reliable existing method ( âGCVOL - OL - 60â ) able to estimate the same property for organic molecular compounds at several temperatures and atmospheric pressure . Estimation of density at higher pressures (up to 300 MPa) was performed by the use of a Tait - type equation. A large databank containing 21845 experimental density data for 863 pure ionic liquids and 994 experimental data for 15 different binary mixtures of these com pounds has been applied in the development of this work . The results presented indicated that the model was able to estimate the volumetric behavior (T, P, ρ ) of various ionic liquids ( including policationic species) and of binary mixtures containing these compounds (x, T, ρ ) . The method has been compared to the best existing group contribution models able to estimate the same property. The analysis of different criteria encourage s the application and implementation of the proposed method in process simulators. |
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info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesisDevelopment of a method for predictive calculations density of ionic liquids in a wide range of temperature and pressureDesenvolvimento de um mÃtodo preditivo para cÃlculos de massa especÃfica de lÃquidos iÃnicos em um amplo intervalo de temperatura e pressÃo.2014-02-27Hosiberto Batista de Sant'Ana55184820434Rita Karolinny Chaves de Lima62390384315Samuel Jorge Marques Cartaxo5451593957201029405336http://lattes.cnpq.br/1361603980743131Nathan Sombra EvangelistaUniversidade Federal do CearÃPrograma de PÃs-GraduaÃÃo em Engenharia QuÃmicaUFCBR Estimativa de propriedadesLÃquidos iÃnicosIonic liquidsEstimate propertyOrganic compoundsPredictive controlENGENHARIA QUIMICAIonic liquids are compounds of considerable interest due to their unique physicochemical properties. A detailed knowledge of these properties is of great importance. In particular, the liquid density is a very important property required in many design problems and, therefore, in process simulation . Experimental measurements of this property is not viable for all the existing ionic liquids . Therefore, development of new methods for its estimation is essential. In this work , a new group contribution model capable of estimating ionic liquids density over a wide range of temperatur e (251.62 â 473. 15 K) is proposed. This method ( â GCVOL - IL â ) is an extension of a reliable existing method ( âGCVOL - OL - 60â ) able to estimate the same property for organic molecular compounds at several temperatures and atmospheric pressure . Estimation of density at higher pressures (up to 300 MPa) was performed by the use of a Tait - type equation. A large databank containing 21845 experimental density data for 863 pure ionic liquids and 994 experimental data for 15 different binary mixtures of these com pounds has been applied in the development of this work . The results presented indicated that the model was able to estimate the volumetric behavior (T, P, ρ ) of various ionic liquids ( including policationic species) and of binary mixtures containing these compounds (x, T, ρ ) . The method has been compared to the best existing group contribution models able to estimate the same property. The analysis of different criteria encourage s the application and implementation of the proposed method in process simulators.LÃquidos iÃnicos sÃo compostos possuidores de uma sÃrie de caracterÃsticas fÃsico-quÃmicas desejÃveis para diferentes aplicaÃÃes industriais. O conhecimento das suas propriedades, sobretudo da massa especÃfica, à fundamental para que eles sejam aplicados em simuladores de processos. A determinaÃÃo experimental de tal propriedade à impraticÃvel para todos os lÃquidos iÃnicos existentes, de forma que mÃtodos capazes de estima-las sÃo requeridos. Neste trabalho, à apresentado um novo mÃtodo de contribuiÃÃo de grupos capaz de estimar a massa especÃfica dessa classe de compostos em um amplo intervalo de temperatura (251,62 â 473,15 K), o qual foi denominado âGCVOL-ILâ. O mÃtodo proposto à uma extensÃo do modelo âGCVOL-OL-60â, o qual à capaz de estimar satisfatoriamente a massa especÃfica de compostos orgÃnicos moleculares a diferentes temperaturas e à pressÃo atmosfÃrica. A estimativa da massa especÃfica a altas pressÃes (atà 300 MPa) foi realizada por meio de uma equaÃÃo do tipo Tait. Para o desenvolvimento deste trabalho, foi criado um banco de dados, composto de 21845 dados experimentais de massa especÃfica para 863 diferentes lÃquidos iÃnicos puros alÃm de 994 dados experimentais para misturas binÃrias contendo compostos dessa classe. Os resultados obtidos indicam que o modelo proposto foi capaz de estimar satisfatoriamente o comportamento volumÃtrico (T, P, ρ) de uma grande variedade de lÃquidos iÃnicos puros (incluindo espÃcies policatiÃnicas), bem como o comportamento (x, T, ρ) das misturas binÃrias estudadas. Na etapa final do trabalho, o mÃtodo foi comparado com os trÃs melhores modelos de mesma natureza existentes na literatura. A anÃlise de uma sÃrie de critÃrios indicou que o mÃtodo à competitivo frente aos existentes, o que encoraja sua utilizaÃÃo e implementaÃÃo em simuladores de processos. CoordenaÃÃo de AperfeÃoamento de Pessoal de NÃvel Superior http://www.teses.ufc.br/tde_busca/arquivo.php?codArquivo=13986application/pdfinfo:eu-repo/semantics/openAccessporreponame:Biblioteca Digital de Teses e Dissertações da UFCinstname:Universidade Federal do Cearáinstacron:UFC2019-01-21T11:27:11Zmail@mail.com - |
| dc.title.en.fl_str_mv |
Development of a method for predictive calculations density of ionic liquids in a wide range of temperature and pressure |
| dc.title.alternative.pt.fl_str_mv |
Desenvolvimento de um mÃtodo preditivo para cÃlculos de massa especÃfica de lÃquidos iÃnicos em um amplo intervalo de temperatura e pressÃo. |
| title |
Development of a method for predictive calculations density of ionic liquids in a wide range of temperature and pressure |
| spellingShingle |
Development of a method for predictive calculations density of ionic liquids in a wide range of temperature and pressure Nathan Sombra Evangelista Estimativa de propriedades LÃquidos iÃnicos Ionic liquids Estimate property Organic compounds Predictive control ENGENHARIA QUIMICA |
| title_short |
Development of a method for predictive calculations density of ionic liquids in a wide range of temperature and pressure |
| title_full |
Development of a method for predictive calculations density of ionic liquids in a wide range of temperature and pressure |
| title_fullStr |
Development of a method for predictive calculations density of ionic liquids in a wide range of temperature and pressure |
| title_full_unstemmed |
Development of a method for predictive calculations density of ionic liquids in a wide range of temperature and pressure |
| title_sort |
Development of a method for predictive calculations density of ionic liquids in a wide range of temperature and pressure |
| author |
Nathan Sombra Evangelista |
| author_facet |
Nathan Sombra Evangelista |
| author_role |
author |
| dc.contributor.advisor1.fl_str_mv |
Hosiberto Batista de Sant'Ana |
| dc.contributor.advisor1ID.fl_str_mv |
55184820434 |
| dc.contributor.referee1.fl_str_mv |
Rita Karolinny Chaves de Lima |
| dc.contributor.referee1ID.fl_str_mv |
62390384315 |
| dc.contributor.referee2.fl_str_mv |
Samuel Jorge Marques Cartaxo |
| dc.contributor.referee2ID.fl_str_mv |
54515939572 |
| dc.contributor.authorID.fl_str_mv |
01029405336 |
| dc.contributor.authorLattes.fl_str_mv |
http://lattes.cnpq.br/1361603980743131 |
| dc.contributor.author.fl_str_mv |
Nathan Sombra Evangelista |
| contributor_str_mv |
Hosiberto Batista de Sant'Ana Rita Karolinny Chaves de Lima Samuel Jorge Marques Cartaxo |
| dc.subject.por.fl_str_mv |
Estimativa de propriedades LÃquidos iÃnicos |
| topic |
Estimativa de propriedades LÃquidos iÃnicos Ionic liquids Estimate property Organic compounds Predictive control ENGENHARIA QUIMICA |
| dc.subject.eng.fl_str_mv |
Ionic liquids Estimate property Organic compounds Predictive control |
| dc.subject.cnpq.fl_str_mv |
ENGENHARIA QUIMICA |
| dc.description.sponsorship.fl_txt_mv |
CoordenaÃÃo de AperfeÃoamento de Pessoal de NÃvel Superior |
| dc.description.abstract.por.fl_txt_mv |
Ionic liquids are compounds of considerable interest due to their unique physicochemical properties. A detailed knowledge of these properties is of great importance. In particular, the liquid density is a very important property required in many design problems and, therefore, in process simulation . Experimental measurements of this property is not viable for all the existing ionic liquids . Therefore, development of new methods for its estimation is essential. In this work , a new group contribution model capable of estimating ionic liquids density over a wide range of temperatur e (251.62 â 473. 15 K) is proposed. This method ( â GCVOL - IL â ) is an extension of a reliable existing method ( âGCVOL - OL - 60â ) able to estimate the same property for organic molecular compounds at several temperatures and atmospheric pressure . Estimation of density at higher pressures (up to 300 MPa) was performed by the use of a Tait - type equation. A large databank containing 21845 experimental density data for 863 pure ionic liquids and 994 experimental data for 15 different binary mixtures of these com pounds has been applied in the development of this work . The results presented indicated that the model was able to estimate the volumetric behavior (T, P, ρ ) of various ionic liquids ( including policationic species) and of binary mixtures containing these compounds (x, T, ρ ) . The method has been compared to the best existing group contribution models able to estimate the same property. The analysis of different criteria encourage s the application and implementation of the proposed method in process simulators. LÃquidos iÃnicos sÃo compostos possuidores de uma sÃrie de caracterÃsticas fÃsico-quÃmicas desejÃveis para diferentes aplicaÃÃes industriais. O conhecimento das suas propriedades, sobretudo da massa especÃfica, à fundamental para que eles sejam aplicados em simuladores de processos. A determinaÃÃo experimental de tal propriedade à impraticÃvel para todos os lÃquidos iÃnicos existentes, de forma que mÃtodos capazes de estima-las sÃo requeridos. Neste trabalho, à apresentado um novo mÃtodo de contribuiÃÃo de grupos capaz de estimar a massa especÃfica dessa classe de compostos em um amplo intervalo de temperatura (251,62 â 473,15 K), o qual foi denominado âGCVOL-ILâ. O mÃtodo proposto à uma extensÃo do modelo âGCVOL-OL-60â, o qual à capaz de estimar satisfatoriamente a massa especÃfica de compostos orgÃnicos moleculares a diferentes temperaturas e à pressÃo atmosfÃrica. A estimativa da massa especÃfica a altas pressÃes (atà 300 MPa) foi realizada por meio de uma equaÃÃo do tipo Tait. Para o desenvolvimento deste trabalho, foi criado um banco de dados, composto de 21845 dados experimentais de massa especÃfica para 863 diferentes lÃquidos iÃnicos puros alÃm de 994 dados experimentais para misturas binÃrias contendo compostos dessa classe. Os resultados obtidos indicam que o modelo proposto foi capaz de estimar satisfatoriamente o comportamento volumÃtrico (T, P, ρ) de uma grande variedade de lÃquidos iÃnicos puros (incluindo espÃcies policatiÃnicas), bem como o comportamento (x, T, ρ) das misturas binÃrias estudadas. Na etapa final do trabalho, o mÃtodo foi comparado com os trÃs melhores modelos de mesma natureza existentes na literatura. A anÃlise de uma sÃrie de critÃrios indicou que o mÃtodo à competitivo frente aos existentes, o que encoraja sua utilizaÃÃo e implementaÃÃo em simuladores de processos. |
| description |
Ionic liquids are compounds of considerable interest due to their unique physicochemical properties. A detailed knowledge of these properties is of great importance. In particular, the liquid density is a very important property required in many design problems and, therefore, in process simulation . Experimental measurements of this property is not viable for all the existing ionic liquids . Therefore, development of new methods for its estimation is essential. In this work , a new group contribution model capable of estimating ionic liquids density over a wide range of temperatur e (251.62 â 473. 15 K) is proposed. This method ( â GCVOL - IL â ) is an extension of a reliable existing method ( âGCVOL - OL - 60â ) able to estimate the same property for organic molecular compounds at several temperatures and atmospheric pressure . Estimation of density at higher pressures (up to 300 MPa) was performed by the use of a Tait - type equation. A large databank containing 21845 experimental density data for 863 pure ionic liquids and 994 experimental data for 15 different binary mixtures of these com pounds has been applied in the development of this work . The results presented indicated that the model was able to estimate the volumetric behavior (T, P, ρ ) of various ionic liquids ( including policationic species) and of binary mixtures containing these compounds (x, T, ρ ) . The method has been compared to the best existing group contribution models able to estimate the same property. The analysis of different criteria encourage s the application and implementation of the proposed method in process simulators. |
| publishDate |
2014 |
| dc.date.issued.fl_str_mv |
2014-02-27 |
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info:eu-repo/semantics/publishedVersion |
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info:eu-repo/semantics/masterThesis |
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publishedVersion |
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masterThesis |
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http://www.teses.ufc.br/tde_busca/arquivo.php?codArquivo=13986 |
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http://www.teses.ufc.br/tde_busca/arquivo.php?codArquivo=13986 |
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por |
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por |
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openAccess |
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application/pdf |
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Universidade Federal do Cearà |
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Programa de PÃs-GraduaÃÃo em Engenharia QuÃmica |
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UFC |
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BR |
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Universidade Federal do Cearà |
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