|Title:||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||Authors:||Hellmann, Robert||Language:||eng||Issue Date:||13-Aug-2020||Document Type:||Article||Journal / Series / Working Paper (HSU):||Journal of chemical & engineering data||Volume:||65||Issue:||8||Page Start:||4130||Page End:||4141||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.
|Organization Units (connected with the publication):||Thermodynamik||ISSN:||00219568||Publisher DOI:||10.1021/acs.jced.0c00465|
|Appears in Collections:||Publications of the HSU Researchers|
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