Modeling Tracer Diffusion Coefficients of Any Type of Solutes in Polar and Non-Polar Dense Solvents
In this work, a simple two-parameters correlation based on the Rice and Gray, Lennard-Jones, and Stockmayer theories was devised for the calculation of binary diffusion coefficients (<inline-formula><math display="inline" xmlns="http://www.w3.org/1998/Math/MathML"><...
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MDPI AG
2022-09-01
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| author | Bruno Zêzere Inês Portugal José R. B. Gomes Carlos M. Silva |
| author_facet | Bruno Zêzere Inês Portugal José R. B. Gomes Carlos M. Silva |
| author_sort | Bruno Zêzere |
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| description | In this work, a simple two-parameters correlation based on the Rice and Gray, Lennard-Jones, and Stockmayer theories was devised for the calculation of binary diffusion coefficients (<inline-formula><math display="inline" xmlns="http://www.w3.org/1998/Math/MathML"><semantics><mrow><msub><mi>D</mi><mrow><mn>12</mn></mrow></msub></mrow></semantics></math></inline-formula>) of any type of solutes at infinite dilution in polar and non-polar solvents. This equation can be relevant for systems with polar solvents, since most models in the literature fail when strong intermolecular forces predominate in solution. The new correlation embodies the Stockmayer potential without requiring the dipole moments of any component, which significantly enlarges its application. It was validated with the largest <inline-formula><math display="inline" xmlns="http://www.w3.org/1998/Math/MathML"><semantics><mrow><msub><mi>D</mi><mrow><mn>12</mn></mrow></msub></mrow></semantics></math></inline-formula> database of polar and non-polar dense systems, with 8812 data points (NDP) spanning 553 systems, of which 133 have water as solvent (NDP = 1266), 89 contain polar solvents excluding water (NDP = 1405), 177 have supercritical carbon dioxide (SC-CO<sub>2</sub>) as solvent (NDP = 5028), and 154 have non-polar or weakly polar solvents excluding SC-CO<sub>2</sub> (NDP = 1113). Overall, the model achieved an average deviation of only 3.43%, with accurate and unbiased behavior even for polar systems. |
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| institution | Directory Open Access Journal |
| issn | 1996-1944 |
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| last_indexed | 2024-03-09T23:17:43Z |
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| series | Materials |
| spelling | doaj.art-939282ba2bd0423b8c1cc667a1d58c1c2023-11-23T17:33:10ZengMDPI AGMaterials1996-19442022-09-011518641610.3390/ma15186416Modeling Tracer Diffusion Coefficients of Any Type of Solutes in Polar and Non-Polar Dense SolventsBruno Zêzere0Inês Portugal1José R. B. Gomes2Carlos M. Silva3CICECO–Aveiro Institute of Materials, Department of Chemistry, University of Aveiro, 3810-193 Aveiro, PortugalCICECO–Aveiro Institute of Materials, Department of Chemistry, University of Aveiro, 3810-193 Aveiro, PortugalCICECO–Aveiro Institute of Materials, Department of Chemistry, University of Aveiro, 3810-193 Aveiro, PortugalCICECO–Aveiro Institute of Materials, Department of Chemistry, University of Aveiro, 3810-193 Aveiro, PortugalIn this work, a simple two-parameters correlation based on the Rice and Gray, Lennard-Jones, and Stockmayer theories was devised for the calculation of binary diffusion coefficients (<inline-formula><math display="inline" xmlns="http://www.w3.org/1998/Math/MathML"><semantics><mrow><msub><mi>D</mi><mrow><mn>12</mn></mrow></msub></mrow></semantics></math></inline-formula>) of any type of solutes at infinite dilution in polar and non-polar solvents. This equation can be relevant for systems with polar solvents, since most models in the literature fail when strong intermolecular forces predominate in solution. The new correlation embodies the Stockmayer potential without requiring the dipole moments of any component, which significantly enlarges its application. It was validated with the largest <inline-formula><math display="inline" xmlns="http://www.w3.org/1998/Math/MathML"><semantics><mrow><msub><mi>D</mi><mrow><mn>12</mn></mrow></msub></mrow></semantics></math></inline-formula> database of polar and non-polar dense systems, with 8812 data points (NDP) spanning 553 systems, of which 133 have water as solvent (NDP = 1266), 89 contain polar solvents excluding water (NDP = 1405), 177 have supercritical carbon dioxide (SC-CO<sub>2</sub>) as solvent (NDP = 5028), and 154 have non-polar or weakly polar solvents excluding SC-CO<sub>2</sub> (NDP = 1113). Overall, the model achieved an average deviation of only 3.43%, with accurate and unbiased behavior even for polar systems.https://www.mdpi.com/1996-1944/15/18/6416modelingnon-polar solventspolar solventsRice and Graysupercritical carbon dioxidetracer diffusion coefficients |
| spellingShingle | Bruno Zêzere Inês Portugal José R. B. Gomes Carlos M. Silva Modeling Tracer Diffusion Coefficients of Any Type of Solutes in Polar and Non-Polar Dense Solvents Materials modeling non-polar solvents polar solvents Rice and Gray supercritical carbon dioxide tracer diffusion coefficients |
| title | Modeling Tracer Diffusion Coefficients of Any Type of Solutes in Polar and Non-Polar Dense Solvents |
| title_full | Modeling Tracer Diffusion Coefficients of Any Type of Solutes in Polar and Non-Polar Dense Solvents |
| title_fullStr | Modeling Tracer Diffusion Coefficients of Any Type of Solutes in Polar and Non-Polar Dense Solvents |
| title_full_unstemmed | Modeling Tracer Diffusion Coefficients of Any Type of Solutes in Polar and Non-Polar Dense Solvents |
| title_short | Modeling Tracer Diffusion Coefficients of Any Type of Solutes in Polar and Non-Polar Dense Solvents |
| title_sort | modeling tracer diffusion coefficients of any type of solutes in polar and non polar dense solvents |
| topic | modeling non-polar solvents polar solvents Rice and Gray supercritical carbon dioxide tracer diffusion coefficients |
| url | https://www.mdpi.com/1996-1944/15/18/6416 |
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