Effect of variable relative permittivity on the thermodynamics of asymmetric valency aqueous salts
Experimentally determined empirical formulae for the concentration dependent relative permittivity of aqueous solutions of MgCl2 and NiCl2 are utilized to calculate the osmotic coefficient and the mean activity coefficient of these salts for a range of concentrations. The systems are modelled using...
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Institute for Condensed Matter Physics
2025-03-01
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| Series: | Condensed Matter Physics |
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| Online Access: | https://cmpj2.icmp.lviv.ua/index.php/cmpj/article/view/126 |
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| author | A. Quinones Rivera Z. Abbas C. Outhwaite L. B. Bhuiyan |
| author_facet | A. Quinones Rivera Z. Abbas C. Outhwaite L. B. Bhuiyan |
| author_sort | A. Quinones Rivera |
| collection | DOAJ |
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Experimentally determined empirical formulae for the concentration dependent relative permittivity of aqueous solutions of MgCl2 and NiCl2 are utilized to calculate the osmotic coefficient and the mean activity coefficient of these salts for a range of concentrations. The systems are modelled using the primitive model of electrolytes and analyzed using the symmetric Poisson-Boltzmann theory, the modified Poisson-Boltzmann theory, the mean spherical approximation, and the Monte Carlo simulations. Generally, the mean spherical approximation and the modified Poisson-Boltzmann theory reproduce the benchmark simulation data well up to ∼1.6 mol/dm3 or more in many instances, while the symmetric Poisson-Boltzmann results show discrepancies starting from ∼0.25 mol/dm3. Both the simulations and the theories tend to deviate from the corresponding experimental results beyond ∼1 mol/kg.
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| format | Article |
| id | doaj-art-120adca253fa4f10b6017ee5d248cbc1 |
| institution | Kabale University |
| issn | 1607-324X 2224-9079 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | Institute for Condensed Matter Physics |
| record_format | Article |
| series | Condensed Matter Physics |
| spelling | doaj-art-120adca253fa4f10b6017ee5d248cbc12025-08-20T03:42:25ZengInstitute for Condensed Matter PhysicsCondensed Matter Physics1607-324X2224-90792025-03-0128110.5488/cmp.28.13802Effect of variable relative permittivity on the thermodynamics of asymmetric valency aqueous saltsA. Quinones Rivera0https://orcid.org/0000-0003-2982-8971Z. Abbas1https://orcid.org/0000-0003-1741-1925C. Outhwaite2https://orcid.org/0000-0002-8825-2127L. B. Bhuiyan3https://orcid.org/0000-0002-4574-173XLaboratory of Theoretical Physics, Department of Physics, University of Puerto Rico, 17 Avenida Universidad, STE 1701, San Juan, Puerto Rico 00925-2537, USADepartment of Chemistry and Molecular Biology, University of Gothenburg, Keningården 4, SE-41296, Gothenburg, SwedenSchool of Mathematical and Physical Sciences, University of Sheffield, Sheffield S3 7RH, UKLaboratory of Theoretical Physics, Department of Physics, University of Puerto Rico, 17 Avenida Universidad, STE 1701, San Juan, Puerto Rico 00925-2537, USA Experimentally determined empirical formulae for the concentration dependent relative permittivity of aqueous solutions of MgCl2 and NiCl2 are utilized to calculate the osmotic coefficient and the mean activity coefficient of these salts for a range of concentrations. The systems are modelled using the primitive model of electrolytes and analyzed using the symmetric Poisson-Boltzmann theory, the modified Poisson-Boltzmann theory, the mean spherical approximation, and the Monte Carlo simulations. Generally, the mean spherical approximation and the modified Poisson-Boltzmann theory reproduce the benchmark simulation data well up to ∼1.6 mol/dm3 or more in many instances, while the symmetric Poisson-Boltzmann results show discrepancies starting from ∼0.25 mol/dm3. Both the simulations and the theories tend to deviate from the corresponding experimental results beyond ∼1 mol/kg. https://cmpj2.icmp.lviv.ua/index.php/cmpj/article/view/126primitive model electrolytesosmotic and mean activity coefficientsMonte Carlo simulationssymmetric and modified Poisson-Boltzmann theories |
| spellingShingle | A. Quinones Rivera Z. Abbas C. Outhwaite L. B. Bhuiyan Effect of variable relative permittivity on the thermodynamics of asymmetric valency aqueous salts Condensed Matter Physics primitive model electrolytes osmotic and mean activity coefficients Monte Carlo simulations symmetric and modified Poisson-Boltzmann theories |
| title | Effect of variable relative permittivity on the thermodynamics of asymmetric valency aqueous salts |
| title_full | Effect of variable relative permittivity on the thermodynamics of asymmetric valency aqueous salts |
| title_fullStr | Effect of variable relative permittivity on the thermodynamics of asymmetric valency aqueous salts |
| title_full_unstemmed | Effect of variable relative permittivity on the thermodynamics of asymmetric valency aqueous salts |
| title_short | Effect of variable relative permittivity on the thermodynamics of asymmetric valency aqueous salts |
| title_sort | effect of variable relative permittivity on the thermodynamics of asymmetric valency aqueous salts |
| topic | primitive model electrolytes osmotic and mean activity coefficients Monte Carlo simulations symmetric and modified Poisson-Boltzmann theories |
| url | https://cmpj2.icmp.lviv.ua/index.php/cmpj/article/view/126 |
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