Effect of water on high-pressure ternary phase equilibria of CO2 + H2O + alkanolamine based ionic liquid
Autor(a) principal: | |
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Data de Publicação: | 2020 |
Outros Autores: | , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1016/j.molliq.2020.112775 http://hdl.handle.net/11449/195380 |
Resumo: | Some ethanolamine or hydroxylammonium based ionic liquids have shown great potential in CO2 separation processes. However, not much is known about the influence of water on the CO2 solubility of these liquids. In this paper, we study the high-pressure ternary liquid-vapor phase equilibria. The systems were composed of carbon dioxide, water, and an alkanolamine based IL: N-methyl-2-hydroxyethylammonium propionate [m-2HEA] [Pr]. We studied systems whose water contents varied from 6.7% to 52.5%, temperatures from 313 K to 353 K, and pressures from 0.6 MPa up to 22 MPa.The phase equilibria experiments showed that the amount of ionic liquid in the mixture controls the solubilization of CO2 and is not significantly affected by changes in the water content within the studied range. These data were simulated from a molecular point of view using the Gibbs ensemble Monte Carlo method. A force field was estimated to describe the Ionic Liquid (IL) density at a wide range of water content values using the isothermal-isobaric Monte Carlo (NPT-MC). The calculated densities presented a good agreement with experimental data, indicating that the proposed force field parameters are suitable to describe the densities of the IL mixtures and, therefore, can be used to simulate the ternary phase equilibria. The software package CassandraV1.2 was employed to simulate the ternary phase equilibria, resulting in reasonably low deviations when compared to the experimental data. However, the predicted solubility of carbon dioxide in N-methyl-2-hydroxyethylammonium propionate [m-2HEA][Pr] was slightly higher when compared with the experimental values. (C) 2020 Elsevier B.V. All rights reserved. |
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Effect of water on high-pressure ternary phase equilibria of CO2 + H2O + alkanolamine based ionic liquidPhase equilibriumWaterIonic liquidCarbon dioxideMolecular simulationSome ethanolamine or hydroxylammonium based ionic liquids have shown great potential in CO2 separation processes. However, not much is known about the influence of water on the CO2 solubility of these liquids. In this paper, we study the high-pressure ternary liquid-vapor phase equilibria. The systems were composed of carbon dioxide, water, and an alkanolamine based IL: N-methyl-2-hydroxyethylammonium propionate [m-2HEA] [Pr]. We studied systems whose water contents varied from 6.7% to 52.5%, temperatures from 313 K to 353 K, and pressures from 0.6 MPa up to 22 MPa.The phase equilibria experiments showed that the amount of ionic liquid in the mixture controls the solubilization of CO2 and is not significantly affected by changes in the water content within the studied range. These data were simulated from a molecular point of view using the Gibbs ensemble Monte Carlo method. A force field was estimated to describe the Ionic Liquid (IL) density at a wide range of water content values using the isothermal-isobaric Monte Carlo (NPT-MC). The calculated densities presented a good agreement with experimental data, indicating that the proposed force field parameters are suitable to describe the densities of the IL mixtures and, therefore, can be used to simulate the ternary phase equilibria. The software package CassandraV1.2 was employed to simulate the ternary phase equilibria, resulting in reasonably low deviations when compared to the experimental data. However, the predicted solubility of carbon dioxide in N-methyl-2-hydroxyethylammonium propionate [m-2HEA][Pr] was slightly higher when compared with the experimental values. (C) 2020 Elsevier B.V. All rights reserved.Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Fundação de Amparo à Pesquisa do Estado de Minas Gerais (FAPEMIG)FAPESB (Bahia State Research Support Foundation)/SECTI, Bahia, BrazilUniv Fed Bahia, Chem Engn Grad Program, Polytech Sch, Salvador, BA, BrazilUniv Fed Uberlandia, Sch Chem Engn, Uberlandia, MG, BrazilUniv Estadual Maringa, Chem Engn Dept, Maringa, PR, BrazilSao Paulo State Univ, Campus Sao Joao Boa Vista, Sao Joao Da Boa Vista, SP, BrazilUniv Sao Paulo, Chem Engn, Sao Paulo, SP, BrazilSao Paulo State Univ, Campus Sao Joao Boa Vista, Sao Joao Da Boa Vista, SP, BrazilCNPq: PQ 306640/2016-3CNPq: 452003/2019-9CAPES: PDSE-88881.132805/2016-01FAPEMIG: APQ-03452-17FAPESB (Bahia State Research Support Foundation)/SECTI, Bahia, Brazil: APP0075/2016Elsevier B.V.Universidade Federal da Bahia (UFBA)Universidade Federal de Uberlândia (UFU)Universidade Estadual de Maringá (UEM)Universidade Estadual Paulista (Unesp)Universidade de São Paulo (USP)Alcantara, Murilo L.Silva, Paulo H. R.Romanielo, Lucienne L.Cardozo-Filho, Lucio [UNESP]Mattedi, Silvana2020-12-10T17:32:35Z2020-12-10T17:32:35Z2020-05-15info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article9http://dx.doi.org/10.1016/j.molliq.2020.112775Journal Of Molecular Liquids. Amsterdam: Elsevier, v. 306, 9 p., 2020.0167-7322http://hdl.handle.net/11449/19538010.1016/j.molliq.2020.112775WOS:000534192100016Web of Sciencereponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengJournal Of Molecular Liquidsinfo:eu-repo/semantics/openAccess2021-10-23T08:24:46Zoai:repositorio.unesp.br:11449/195380Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T14:46:09.384100Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Effect of water on high-pressure ternary phase equilibria of CO2 + H2O + alkanolamine based ionic liquid |
title |
Effect of water on high-pressure ternary phase equilibria of CO2 + H2O + alkanolamine based ionic liquid |
spellingShingle |
Effect of water on high-pressure ternary phase equilibria of CO2 + H2O + alkanolamine based ionic liquid Alcantara, Murilo L. Phase equilibrium Water Ionic liquid Carbon dioxide Molecular simulation |
title_short |
Effect of water on high-pressure ternary phase equilibria of CO2 + H2O + alkanolamine based ionic liquid |
title_full |
Effect of water on high-pressure ternary phase equilibria of CO2 + H2O + alkanolamine based ionic liquid |
title_fullStr |
Effect of water on high-pressure ternary phase equilibria of CO2 + H2O + alkanolamine based ionic liquid |
title_full_unstemmed |
Effect of water on high-pressure ternary phase equilibria of CO2 + H2O + alkanolamine based ionic liquid |
title_sort |
Effect of water on high-pressure ternary phase equilibria of CO2 + H2O + alkanolamine based ionic liquid |
author |
Alcantara, Murilo L. |
author_facet |
Alcantara, Murilo L. Silva, Paulo H. R. Romanielo, Lucienne L. Cardozo-Filho, Lucio [UNESP] Mattedi, Silvana |
author_role |
author |
author2 |
Silva, Paulo H. R. Romanielo, Lucienne L. Cardozo-Filho, Lucio [UNESP] Mattedi, Silvana |
author2_role |
author author author author |
dc.contributor.none.fl_str_mv |
Universidade Federal da Bahia (UFBA) Universidade Federal de Uberlândia (UFU) Universidade Estadual de Maringá (UEM) Universidade Estadual Paulista (Unesp) Universidade de São Paulo (USP) |
dc.contributor.author.fl_str_mv |
Alcantara, Murilo L. Silva, Paulo H. R. Romanielo, Lucienne L. Cardozo-Filho, Lucio [UNESP] Mattedi, Silvana |
dc.subject.por.fl_str_mv |
Phase equilibrium Water Ionic liquid Carbon dioxide Molecular simulation |
topic |
Phase equilibrium Water Ionic liquid Carbon dioxide Molecular simulation |
description |
Some ethanolamine or hydroxylammonium based ionic liquids have shown great potential in CO2 separation processes. However, not much is known about the influence of water on the CO2 solubility of these liquids. In this paper, we study the high-pressure ternary liquid-vapor phase equilibria. The systems were composed of carbon dioxide, water, and an alkanolamine based IL: N-methyl-2-hydroxyethylammonium propionate [m-2HEA] [Pr]. We studied systems whose water contents varied from 6.7% to 52.5%, temperatures from 313 K to 353 K, and pressures from 0.6 MPa up to 22 MPa.The phase equilibria experiments showed that the amount of ionic liquid in the mixture controls the solubilization of CO2 and is not significantly affected by changes in the water content within the studied range. These data were simulated from a molecular point of view using the Gibbs ensemble Monte Carlo method. A force field was estimated to describe the Ionic Liquid (IL) density at a wide range of water content values using the isothermal-isobaric Monte Carlo (NPT-MC). The calculated densities presented a good agreement with experimental data, indicating that the proposed force field parameters are suitable to describe the densities of the IL mixtures and, therefore, can be used to simulate the ternary phase equilibria. The software package CassandraV1.2 was employed to simulate the ternary phase equilibria, resulting in reasonably low deviations when compared to the experimental data. However, the predicted solubility of carbon dioxide in N-methyl-2-hydroxyethylammonium propionate [m-2HEA][Pr] was slightly higher when compared with the experimental values. (C) 2020 Elsevier B.V. All rights reserved. |
publishDate |
2020 |
dc.date.none.fl_str_mv |
2020-12-10T17:32:35Z 2020-12-10T17:32:35Z 2020-05-15 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1016/j.molliq.2020.112775 Journal Of Molecular Liquids. Amsterdam: Elsevier, v. 306, 9 p., 2020. 0167-7322 http://hdl.handle.net/11449/195380 10.1016/j.molliq.2020.112775 WOS:000534192100016 |
url |
http://dx.doi.org/10.1016/j.molliq.2020.112775 http://hdl.handle.net/11449/195380 |
identifier_str_mv |
Journal Of Molecular Liquids. Amsterdam: Elsevier, v. 306, 9 p., 2020. 0167-7322 10.1016/j.molliq.2020.112775 WOS:000534192100016 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Journal Of Molecular Liquids |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
9 |
dc.publisher.none.fl_str_mv |
Elsevier B.V. |
publisher.none.fl_str_mv |
Elsevier B.V. |
dc.source.none.fl_str_mv |
Web of Science reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
_version_ |
1808128414467489792 |