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Precise determination of LJ parameters and Eucken correction factors for a more accurate modeling of transport properties in gases

Bechtel, Simon ; Bayer, Brian ; Vidaković-Koch, Tanja ; Wiser, Artur ; Vogel, Herbert ; Sundmacher, Kai (2024)
Precise determination of LJ parameters and Eucken correction factors for a more accurate modeling of transport properties in gases.
In: Heat and Mass Transfer = Wärme- und Stoffübertragung, 2020, 56 (8)
doi: 10.26083/tuprints-00023905
Article, Secondary publication, Publisher's Version

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Item Type: Article
Type of entry: Secondary publication
Title: Precise determination of LJ parameters and Eucken correction factors for a more accurate modeling of transport properties in gases
Language: English
Date: 30 April 2024
Place of Publication: Darmstadt
Year of primary publication: August 2020
Place of primary publication: Berlin ; Heidelberg
Publisher: Springer
Journal or Publication Title: Heat and Mass Transfer = Wärme- und Stoffübertragung
Volume of the journal: 56
Issue Number: 8
DOI: 10.26083/tuprints-00023905
Corresponding Links:
Origin: Secondary publication DeepGreen
Abstract:

The kinetic gas theory, in particular the equations of Chapman and Enskog, proved to be good and widely applicable approximations for modeling transport properties like diffusion coefficients, viscosities and thermal conductivities. However, these equations rely on at least the Lennard-Jones parameters and for polar gases also the dipole moment. In the scientific literature, the Lennard-Jones parameters are fitted to only one experimentally determined transport coefficient. This approach leads to good agreement between the Chapman Enskog equations employing the so obtained parameters with the experimental data for this specific transport property. However, utilizing the same parameters for modeling different transport properties oftentimes leads to distinct deviations. In this work, it is shown that the subset of Lennard-Jones parameters with which the Chapman Enskog equations can predict the experimental results with deviations comparable to the experimental uncertainty are not identical for each transport property. Hence, fitting towards one property doesn’t necessarily yield parameters that are suited to describe the other transport properties. In this publication, the Lennard-Jones parameters and a temperature dependent Eucken correction factor, leading to a significantly higher accuracy than the classical Eucken correction and also its modification by Hirschfelder, are therefore fitted towards all three transport properties simultaneously for seven exemplary gases. This approach leads to a significantly better agreement with experimental data for the three transport properties than the classical approach that relies on fitting to one single transport property and can be utilized to determine accurate sets of Lennard-Jones parameters and Eucken correction factors for any gas species. It provides a computationally inexpensive and practical method for the precise calculation of transport properties over a wide range of temperatures relevant for processes in the chemical industry.

Uncontrolled Keywords: Thermal conductivity, Diffusion coefficient, Viscosity, Kinetic gas theory, Lennard-Jones parameter, Eucken correction, Transport properties
Status: Publisher's Version
URN: urn:nbn:de:tuda-tuprints-239051
Classification DDC: 500 Science and mathematics > 530 Physics
600 Technology, medicine, applied sciences > 620 Engineering and machine engineering
600 Technology, medicine, applied sciences > 660 Chemical engineering
Divisions: 07 Department of Chemistry > Ernst-Berl-Institut > Fachgebiet Technische Chemie
Date Deposited: 30 Apr 2024 11:26
Last Modified: 30 Apr 2024 11:26
SWORD Depositor: Deep Green
URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/23905
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