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Thermodynamic and transport properties of carbon dioxide from molecular simulation.

Nieto-Draghi C, de Bruin T, Pérez-Pellitero J, Bonet Avalos J, Mackie AD

Departament d'Enginyeria Química, ETSEQ, Universitat Rovira i Virgili, Avinguda. dels Països Catalans 26, 43007 Tarragona, Spain.

Monte Carlo and molecular dynamics simulations have been used in order to test the ability of a three center intermolecular potential for carbon dioxide to reproduce literature experimental thermophysical values. In particular, both the shear viscosity under supercritical conditions and along the phase coexistence line, as well as the thermal conductivity under supercritical conditions, have been calculated. Together with the already reported excellent agreement for the phase coexistence densities, the authors find that the agreement with experimental values is, in general, good, except for the thermal conductivity at low density. Although extended versions of the model were employed, which include an explicit account of bending and vibrational degrees of freedom, a significant difference was still found with respect to the reported experimental value.

Published 22 February 2007 in J Chem Phys, 126(6): 064509.
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