Imperial College London
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ProfessorVelisaVesovic

Faculty of Engineering, Department of Earth Science & Engineering

Professor of Transport Phenomena
 
 
 
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Contact

 

+44 (0)20 7594 7352v.vesovic

 
 
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Location

 

2.33Royal School of MinesSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Hellmann:2016:10.1016/j.jct.2016.07.034,
author = {Hellmann, R and Bich, E and Vesovic, V},
doi = {10.1016/j.jct.2016.07.034},
journal = {Journal of Chemical Thermodynamics},
pages = {429--441},
title = {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},
url = {http://dx.doi.org/10.1016/j.jct.2016.07.034},
volume = {102},
year = {2016}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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.
AU  - Hellmann,R
AU  - Bich,E
AU  - Vesovic,V
DO  - 10.1016/j.jct.2016.07.034
EP  - 441
PY  - 2016///
SN  - 1096-3626
SP  - 429
TI  - 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
T2  - Journal of Chemical Thermodynamics
UR  - http://dx.doi.org/10.1016/j.jct.2016.07.034
UR  - http://hdl.handle.net/10044/1/37502
VL  - 102
ER  -
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