Cross second virial coefficients and dilute gas transport properties of the (CH₄ + CO₂), (CH₄ + H₂S), and (H₂S + CO₂) systems from accurate intermolecular potential energy surfaces
Publication date
2016-11-01
Document type
Research article
Author
Organisational unit
Universität Rostock
Scopus ID
Series or journal
Journal of Chemical Thermodynamics
Periodical volume
102
First page
429
Last page
441
Peer-reviewed
✅
Part of the university bibliography
Nein
Keyword
Carbon dioxide
Hydrogen sulphide
Methane
Potential energy surface
Second virial coefficient
Transport properties
Abstract
The cross second virial coefficient and the dilute gas shear viscosity, thermal conductivity, and binary diffusion coefficient have been calculated for (CH4 + CO2), (CH4 + H2S), and (H2S + CO2) mixtures in the temperature range from (150 to 1200) K. The cross second virial coefficient was obtained using the Mayer-sampling Monte Carlo approach, while the transport properties were evaluated by means of the classical trajectory method. State-of-the-art intermolecular potential energy surfaces for the like and unlike species interactions were employed in the calculations. All potential energy surfaces are based on highly accurate quantum-chemical ab initio calculations, with the potentials for the unlike interactions reported in this work and those for the like interactions taken from our previous studies of the pure gases. The computed transport property values are in good agreement with the few available experimental data, which are limited to (CH4 + CO2) mixtures close to room temperature. The lack of reliable data makes the values of the thermophysical properties calculated in this work currently the most accurate estimates for low-density (CH4 + CO2), (CH4 + H2S), and (H2S + CO2) mixtures. Tables of recommended values for all investigated thermophysical properties as a function of temperature and composition are provided.
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