Multicomponent diffusivities in supercritical and liquid ternary systems

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abstract

A database of tracer multicomponent diffusivities (Dm,i) in sub/supercritical and liquid ternary systems was compiled, comprised of 1530 points and 153 systems. Two Dm,i hybrid free-volume equations were developed, the predictive Multicomponent Tracer Liu-Silva-Macedo (Multi-TLSM) and the 1-parameter Multi-TLSMAD cor-relation. Furthermore, six literature models were tested: the Wilke-Chang equation, the 2-parameters Dymond-Hildebrand-Batschinski (DHB) correlation, and four 2-parameters correlations of Magalha similar to es et al. Their performance was assessed calculating the average absolute relative deviation (AARD) and average relative deviation (ARD), leading to the following conclusions: (i) the Multi-TLSM model is recommended for Dm,i estimation, (AARD = 10.38 % and ARD =-0.20 %), even for many polar and hydrogen-bonding systems; (ii) the Wilke-Chang equation (AARD = 12.46 % and ARD = 4.37 %) is also recommended because of its simplicity; (iii) The Multi-TLSMAD (AARD = 4.32 % and ARD =-0.29 %) and three correlations of Magalha similar to es et al. (AARD = 2.94-3.03 % and ARD = 0.14-0.40 %) can be chosen if their parameters are known or if some data points are available for their preliminary estimation.

keywords

TRACER DIFFUSION-COEFFICIENTS; VIBRATING TUBE DENSIMETER; DIOXIDE PLUS ETHANOL; PERTURBED-CHAIN SAFT; EQUATION-OF-STATE; CARBON-DIOXIDE; MOLECULAR-DIFFUSION; LENNARD-JONES; HARD-SPHERE; FREE-VOLUME

subject category

Chemistry; Engineering

authors

Zêzere, B; Portugal, I; Gomes, JRB; Silva, CM

our authors

foto Carlos Manuel Silva

Carlos Manuel Silva

Associate Professor
foto Inês Portugal

Inês Portugal

Assistant Professor
foto José R. B. Gomes

José R. B. Gomes

Principal Researcher

Groups

G4 - Renewable Materials and Circular Economy
G6 - Virtual Materials and Artificial Intelligence

Projects

CICECO - Aveiro Institute of Materials (UIDB/50011/2020)

CICECO - Aveiro Institute of Materials (UIDP/50011/2020)

Associated Laboratory CICECO-Aveiro Institute of Materials (LA/P/0006/2020)

acknowledgements

This work was developed within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020, UIDP/50011/2020 & LA/P/0006/2020, financed by national funds through the FCT/MEC (PIDDAC) . Bruno Zezere thanks FCT for the PhD grant SFRH/BD/137751/2018.

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Publication Details

type
Journal Article
year
2023
journal
JOURNAL OF SUPERCRITICAL FLUIDS
volume
196
article number
105881
publisher
ELSEVIER
issn
0896-8446
digital object identifier
10.1016/j.supflu.2023.105881
web of science article identifier
WOS:000948970900001

Journal Metrics (JCR 2019)

Journal Impact Factor
3.744
Journal Impact Factor (5 yrs)
3.536
category normalized journal percentile
67.828

Citations

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