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Article

Modeling Tracer Diffusion Coefficients of Any Type of Solutes in Polar and Non-Polar Dense Solvents

CICECO–Aveiro Institute of Materials, Department of Chemistry, University of Aveiro, 3810-193 Aveiro, Portugal
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Academic Editor: Antonio Lamura
Materials 2022, 15(18), 6416; https://doi.org/10.3390/ma15186416
Received: 8 August 2022 / Revised: 8 September 2022 / Accepted: 9 September 2022 / Published: 15 September 2022
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 (D12) 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 D12 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-CO2) as solvent (NDP = 5028), and 154 have non-polar or weakly polar solvents excluding SC-CO2 (NDP = 1113). Overall, the model achieved an average deviation of only 3.43%, with accurate and unbiased behavior even for polar systems. View Full-Text
Keywords: modeling; non-polar solvents; polar solvents; Rice and Gray; supercritical carbon dioxide; tracer diffusion coefficients; transport properties; water modeling; non-polar solvents; polar solvents; Rice and Gray; supercritical carbon dioxide; tracer diffusion coefficients; transport properties; water
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MDPI and ACS Style

Zêzere, B.; Portugal, I.; Gomes, J.R.B.; Silva, C.M. Modeling Tracer Diffusion Coefficients of Any Type of Solutes in Polar and Non-Polar Dense Solvents. Materials 2022, 15, 6416. https://doi.org/10.3390/ma15186416

AMA Style

Zêzere B, Portugal I, Gomes JRB, Silva CM. Modeling Tracer Diffusion Coefficients of Any Type of Solutes in Polar and Non-Polar Dense Solvents. Materials. 2022; 15(18):6416. https://doi.org/10.3390/ma15186416

Chicago/Turabian Style

Zêzere, Bruno, Inês Portugal, José R. B. Gomes, and Carlos M. Silva. 2022. "Modeling Tracer Diffusion Coefficients of Any Type of Solutes in Polar and Non-Polar Dense Solvents" Materials 15, no. 18: 6416. https://doi.org/10.3390/ma15186416

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