Prediction of Fick Diffusion Coefficients in Binary Mixtures of Liquids with Dissolved Gases at Infinite Dilution─A Review

Lenahan F, Piszko M, Klein T, Fröba AP (2024)

Publication Language: English

Publication Type: Journal article, Review article

Publication year: 2024

Journal

Journal of Chemical and Engineering Data American Chemical Society

Book Volume: 69

Pages Range: 692-702

Journal Issue: 3

DOI: 10.1021/acs.jced.3c00618

Abstract

A review of transferable models for calculating Fick diffusivities D11 in binary mixtures consisting of a liquid solvent with a dissolved gas close to the limit of infinite dilution of the gas is presented. The literature review has shown that, while a number of models to predict D11 in binary mixtures exist, they either incorporate substance-specific parameters that are not available for arbitrary mixtures or are applicable only to a limited field of fluid classes, such as linear alkanes or primary alcohols. On the basis of these observations and the fact that a large amount of experimental D11 data were published in recent years, a new simple and transferable model for calculating Fick diffusivities D11 in binary mixtures consisting of a liquid solvent with a dissolved gas close to the limit of infinite dilution of the gas was developed. The model was developed and trained with the help of 451 data points for binary mixtures of a liquid with dissolved gas. The solvents include linear, branched, and cyclic hydrocarbons, alcohols, acids, ethers, and ionic liquids. The solutes include 11 gases with a wide range of molar mass and polarity. Overall, the model is able to reproduce D11 of the training set covering a range over more than 2 orders of magnitude with an average absolute relative deviation (AARD) of 19%. With the help of a testing set, including 314 D11 values that were not included in the training, the predictive capabilities of the model were tested for diverse systems. Although their values extend over 7 orders of magnitude, an AARD of 24% of the prediction from experimental D11 data of the testing set and, thus, excellent agreement was found. The model is further highlighted by the fact that the testing set includes liquid and gaseous mixtures as well as mixtures in the supercritical state.

Authors with CRIS profile

Frances Lenahan Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP) Maximilian Piszko Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP) Tobias Klein Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP) Andreas Paul Fröba Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP)

Additional Organisation(s)

Erlangen Graduate School in Advanced Optical Technologies (SAOT)

Related research project(s)

Characterization of molecular diffusion in liquids with dissolved gases July 1, 2019 - June 30, 2023

How to cite

APA:

Lenahan, F., Piszko, M., Klein, T., & Fröba, A.P. (2024). Prediction of Fick Diffusion Coefficients in Binary Mixtures of Liquids with Dissolved Gases at Infinite Dilution─A Review. Journal of Chemical and Engineering Data, 69(3), 692-702. https://doi.org/10.1021/acs.jced.3c00618

MLA:

Lenahan, Frances, et al. "Prediction of Fick Diffusion Coefficients in Binary Mixtures of Liquids with Dissolved Gases at Infinite Dilution─A Review." Journal of Chemical and Engineering Data 69.3 (2024): 692-702.

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