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: | 1520-5134 0021-9568 |
Verlags-DOI: | 10.1021/acs.jced.0c00465 |
Appears in Collections: | 3 - Publication references (without fulltext) |
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