Extension of the eSAFT-VR Mie equation of state from aqueous to non-aqueous electrolyte solutions
<p dir="ltr">In this work, the eSAFT-VR Mie equation of state (EoS) is extended to low relative permittivity, non-aqueous solutions. The effect of using different relative permittivity relations for the electrolyte solutions is studied, ranging from experimentally measured values to...
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| مؤلفون آخرون: | , , |
| منشور في: |
2023
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| _version_ | 1864513541568987136 |
|---|---|
| author | Nefeli Novak (6617864) |
| author2 | Georgios M. Kontogeorgis (1571419) Marcelo Castier (2591737) Ioannis G. Economou (559797) |
| author2_role | author author author |
| author_facet | Nefeli Novak (6617864) Georgios M. Kontogeorgis (1571419) Marcelo Castier (2591737) Ioannis G. Economou (559797) |
| author_role | author |
| dc.creator.none.fl_str_mv | Nefeli Novak (6617864) Georgios M. Kontogeorgis (1571419) Marcelo Castier (2591737) Ioannis G. Economou (559797) |
| dc.date.none.fl_str_mv | 2023-02-01T00:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1016/j.fluid.2022.113618 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Extension_of_the_eSAFT-VR_Mie_equation_of_state_from_aqueous_to_non-aqueous_electrolyte_solutions/24501193 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Engineering Biomedical engineering Chemical engineering Nanotechnology Extension eSAFT-VR Mie equation of state (EoS) eSAFT-VR Mie EoS non-aqueous solution Mean Ionic Activity Coefficients of salts |
| dc.title.none.fl_str_mv | Extension of the eSAFT-VR Mie equation of state from aqueous to non-aqueous electrolyte solutions |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">In this work, the eSAFT-VR Mie equation of state (EoS) is extended to low relative permittivity, non-aqueous solutions. The effect of using different relative permittivity relations for the electrolyte solutions is studied, ranging from experimentally measured values to a salt-composition independent relative permittivity. Furthermore, the effect of using different approaches for the characteristic diameters in the Debye-Hückel and Born terms is presented. The eSAFT-VR Mie EoS is reparametrized using aqueous mean ionic activity coefficients, individual ion activity coefficients and densities with different relations for the relative permittivity. Afterwards, the performance of these models on non-aqueous solutions is evaluated based on the Mean Ionic Activity Coefficients of salts in non-aqueous solutions. The conclusion is that a mole fraction based mixing rule for the relative permittivity yields the best extrapolation from aqueous to non-aqueous solutions, and achieves quantitative predictions for the mean ionic activity coefficients of monovalent salts in methanol and ethanol without additional adjustable parameters.</p><h2>Other Information</h2><p dir="ltr">Published in: Fluid Phase Equilibria<br>License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1016/j.fluid.2022.113618" target="_blank">https://dx.doi.org/10.1016/j.fluid.2022.113618</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_5308c8ebdf665ddd7e67d8170efa6aad |
| identifier_str_mv | 10.1016/j.fluid.2022.113618 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/24501193 |
| publishDate | 2023 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Extension of the eSAFT-VR Mie equation of state from aqueous to non-aqueous electrolyte solutionsNefeli Novak (6617864)Georgios M. Kontogeorgis (1571419)Marcelo Castier (2591737)Ioannis G. Economou (559797)EngineeringBiomedical engineeringChemical engineeringNanotechnologyExtensioneSAFT-VR Mieequation of state (EoS)eSAFT-VR Mie EoSnon-aqueous solutionMean Ionic Activity Coefficients of salts<p dir="ltr">In this work, the eSAFT-VR Mie equation of state (EoS) is extended to low relative permittivity, non-aqueous solutions. The effect of using different relative permittivity relations for the electrolyte solutions is studied, ranging from experimentally measured values to a salt-composition independent relative permittivity. Furthermore, the effect of using different approaches for the characteristic diameters in the Debye-Hückel and Born terms is presented. The eSAFT-VR Mie EoS is reparametrized using aqueous mean ionic activity coefficients, individual ion activity coefficients and densities with different relations for the relative permittivity. Afterwards, the performance of these models on non-aqueous solutions is evaluated based on the Mean Ionic Activity Coefficients of salts in non-aqueous solutions. The conclusion is that a mole fraction based mixing rule for the relative permittivity yields the best extrapolation from aqueous to non-aqueous solutions, and achieves quantitative predictions for the mean ionic activity coefficients of monovalent salts in methanol and ethanol without additional adjustable parameters.</p><h2>Other Information</h2><p dir="ltr">Published in: Fluid Phase Equilibria<br>License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1016/j.fluid.2022.113618" target="_blank">https://dx.doi.org/10.1016/j.fluid.2022.113618</a></p>2023-02-01T00:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1016/j.fluid.2022.113618https://figshare.com/articles/journal_contribution/Extension_of_the_eSAFT-VR_Mie_equation_of_state_from_aqueous_to_non-aqueous_electrolyte_solutions/24501193CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/245011932023-02-01T00:00:00Z |
| spellingShingle | Extension of the eSAFT-VR Mie equation of state from aqueous to non-aqueous electrolyte solutions Nefeli Novak (6617864) Engineering Biomedical engineering Chemical engineering Nanotechnology Extension eSAFT-VR Mie equation of state (EoS) eSAFT-VR Mie EoS non-aqueous solution Mean Ionic Activity Coefficients of salts |
| status_str | publishedVersion |
| title | Extension of the eSAFT-VR Mie equation of state from aqueous to non-aqueous electrolyte solutions |
| title_full | Extension of the eSAFT-VR Mie equation of state from aqueous to non-aqueous electrolyte solutions |
| title_fullStr | Extension of the eSAFT-VR Mie equation of state from aqueous to non-aqueous electrolyte solutions |
| title_full_unstemmed | Extension of the eSAFT-VR Mie equation of state from aqueous to non-aqueous electrolyte solutions |
| title_short | Extension of the eSAFT-VR Mie equation of state from aqueous to non-aqueous electrolyte solutions |
| title_sort | Extension of the eSAFT-VR Mie equation of state from aqueous to non-aqueous electrolyte solutions |
| topic | Engineering Biomedical engineering Chemical engineering Nanotechnology Extension eSAFT-VR Mie equation of state (EoS) eSAFT-VR Mie EoS non-aqueous solution Mean Ionic Activity Coefficients of salts |