Title: Cross second virial coefficient and dilute gas transport properties of the (H₂O + CO₂) system from first-principles calculations
Authors: Hellmann, Robert 
Language: eng
Keywords: Carbon dioxide;Potential energy surface;Second virial coefficient;Transport property;Water
Issue Date: 15-Apr-2019
Document Type: Article
Journal / Series / Working Paper (HSU): Fluid phase equilibria
Volume: 485
Page Start: 251
Page End: 263
The cross second virial coefficient and three dilute gas transport properties (shear viscosity, thermal conductivity, and binary diffusion coefficient) of mixtures of water (H₂O) and carbon dioxide (CO₂) were calculated with high accuracy for temperatures up to 2000 K using statistical thermodynamics and the kinetic theory of molecular gases, respectively. The required intermolecular potential energy surface (PES) for the H₂O–CO₂ interaction is presented in this work, while the like-species interactions were modeled using PESs from the literature. All three PESs are based on high-level quantum-chemical ab initio computations. The predicted values for the cross second virial coefficient are in satisfying agreement with the best experimental data. In the case of the transport properties, the calculated values should be more accurate than the few available data sets.
Organization Units (connected with the publication): Universität Rostock
ISSN: 03783812
Publisher DOI: 10.1016/j.fluid.2018.11.033
Appears in Collections:Publications of the HSU Researchers (before HSU)

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