Molecular simulation of the Joule–Thomson inversion curve of carbon dioxide

The complete Joule–Thomson (JT) inversion curve for carbon dioxide is calculated using molecular simulations. A two center Lennard–Jones model with an embedded point quadrupole is used to model the fluid–fluid interactions. The simulation results agree quantitatively with all available experimental...

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Bibliographic Details
Published in:Fluid phase equilibria 1999-11, Vol.165 (2), p.147-155
Main Authors: CHACIN, A, VAZQUEZ, J. M, MÜLLER, E. A
Format: Article
Language:English
Subjects:
Carbon dioxide
Chemical thermodynamics
Chemistry
Equation of state
Exact sciences and technology
Gas reservoir
General and physical chemistry
General. Theory
Joule–Thomson coefficient
Molecular simulation
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Summary:The complete Joule–Thomson (JT) inversion curve for carbon dioxide is calculated using molecular simulations. A two center Lennard–Jones model with an embedded point quadrupole is used to model the fluid–fluid interactions. The simulation results agree quantitatively with all available experimental data. Comparison with commonly used equations of state provides only a modest agreement, with the highest discrepancies being observed at the high temperature branch of the inversion curve.
ISSN:0378-3812
1879-0224
DOI:10.1016/S0378-3812(99)00264-2