International Journal of Thermophysics

, Volume 35, Issue 2, pp 256–276 | Cite as

Impact of Associated Gases on Equilibrium and Transport Properties of a \(\mathrm{CO}_{2}\) Stream: Molecular Simulation and Experimental Studies

  • Benoit CretonEmail author
  • Theodorus de Bruin
  • Dominique Le Roux
  • Pierre Duchet-Suchaux
  • Véronique Lachet


During the various carbon dioxide capture and storage (CCS) stages, an accurate knowledge of thermodynamic properties of \(\mathrm{CO}_{2}\) streams is required for the correct sizing of plant units. The injected \(\mathrm{CO}_{2}\) streams are not pure and often contain small amounts of associated gaseous components such as \(\mathrm{O}_{2}, \mathrm{N}_{2}\), \(\mathrm{SO}_{x}, \mathrm{NO}_{x}\), noble gases, etc. In this work, the thermodynamic behavior and transport properties of some \(\mathrm{CO}_{2}\)-rich mixtures have been investigated using both experimental approaches and molecular simulation techniques such as Monte Carlo and molecular dynamics simulations. Using force fields available in the literature, we have validated the capability of molecular simulation techniques in predicting properties for pure compounds, binary mixtures, as well as multicomponent mixtures. These validations were performed on the basis of experimental data taken from the literature and the acquisition of new experimental data. As experimental data and simulation results were in good agreement, we proposed the use of simulation techniques to generate new pseudo-experimental data and to study the impact of associated gases on the properties of \(\mathrm{CO}_{2}\) streams. For instance, for a mixture containing 92.0 mol% of \(\mathrm{CO}_{2}\), 4.0 mol% of \(\mathrm{O}_{2}\), 3.7 mol% of Ar, and 0.3 mol% of \(\mathrm{N}_{2}\), we have shown that the presence of associated gases leads to a decrease of 14 % and 21 % of the dense phase density and viscosity, respectively, as compared to pure \(\mathrm{CO}_{2}\) properties.


Argon Carbon dioxide Equations of state Experiments   Molecular simulations Nitrogen Oxygen Sulfur dioxide 



The authors would like to thank Drs. Sylvain Thibeau, Joëlle Hy-Billiot, and Catherine Prinet for fruitful discussions, and more generally the company Total for the financial support. The authors also thank Drs. Pascal Mougin, Carlos Nieto-Draghi, and Michel Renard for helpful discussions. BC gratefully thanks Dr. Bernard Rousseau for the use of the NEWTON Molecular Dynamics code.


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Copyright information

© Springer Science+Business Media New York 2014

Authors and Affiliations

  • Benoit Creton
    • 1
    Email author
  • Theodorus de Bruin
    • 1
  • Dominique Le Roux
    • 1
  • Pierre Duchet-Suchaux
    • 2
  • Véronique Lachet
    • 1
  1. 1.IFP Energies nouvellesRueil-MalmaisonFrance
  2. 2.Total S.A.Paris La Défense CedexFrance

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