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Fluid Phase Equilibria, Vol.165, No.2, 147-155, 1999
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 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.
Keywords:carbon dioxide;Joule-Thomson coefficient;molecular simulation;equation of state;gas reservoir