Cross second and third virial coefficients and dilute gas transport properties of the (H₂O + Ar) system from first-principles calculations
Publication date
2024-01-26
Document type
Forschungsartikel
Author
Organisational unit
Publisher
American Chemical Society
Series or journal
Journal of Chemical and Engineering Data
ISSN
Periodical volume
69
Periodical issue
3
First page
942
Last page
957
Peer-reviewed
✅
Part of the university bibliography
✅
Language
English
Abstract
Several thermophysical properties of gaseous mixtures of water (H₂O) and argon (Ar) were obtained at temperatures up to 2000 K by applying state-of-the-art first-principles approaches. The H₂O–Ar cross second and H₂O–Ar–Ar cross third virial coefficients were calculated using statistical thermodynamics, and the dilute gas shear viscosity, thermal conductivity, and binary diffusion coefficient were obtained using the kinetic theory of gases. The required potential energy surfaces (PESs) describing H₂O–Ar pair interactions and H₂O–Ar–Ar nonadditive three-body interactions were developed in this work, while H₂O–H₂O and Ar–Ar pair interactions are described by PES models from the literature. All of these PESs are based on high-level quantum-chemical ab initio calculations. The predicted values for the investigated properties are in satisfying agreement with the few existing experimental data and are the most accurate estimates available to date. For the cross virial coefficients and the binary diffusion coefficient, the results are also provided in the form of practical correlations.
Cite as
J. Chem. Eng. Data 2024, 69, 3, 942–957
Version
Published version
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