Reference Values for the Cross Second Virial Coefficients and Dilute Gas Binary Diffusion Coefficients of the Systems (H₂O + O₂) and (H₂O + Air) from First Principles
Publication date
2020-08-13
Document type
Research article
Author
Organisational unit
Scopus ID
Series or journal
Journal of chemical & engineering data
Periodical volume
65
Periodical issue
8
First page
4130
Last page
4141
Peer-reviewed
✅
Part of the university bibliography
✅
Abstract
The cross second virial coefficients and dilute gas binary diffusion coefficients of water (H2O) in oxygen (O2) and air were predicted with high accuracy for temperatures up to 2000 K using statistical thermodynamics and the kinetic theory of polyatomic gases. For this purpose, we developed a new H2O-O2 intermolecular potential energy surface, which is based on high-level quantum-chemical ab initio calculations and represented analytically as a site-site potential function. To determine the cross second virial coefficient and the dilute gas binary diffusion coefficient of the (H2O + air) system, we combined the calculated values for the (H2O + O2) system with available first-principles results from the literature for the systems (H2O + N2), (H2O + Ar), and (H2O + CO2). The calculated property values for both systems agree satisfactorily with experimental data and form the sole basis of new reference correlations, which we provide here as well.
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