title: Molecular model for carbon dioxide optimized to vapor-liquid equilibria.
abstract: A molecular model for carbon dioxide is presented, and the parameters of the Lennard-Jones sites, the bond length, and the quadrupole moment are optimized to experimental vapor-liquid equilibrium data. The resulting molecular model shows mean unsigned deviations to the experiment over the whole temperature range from triple point to critical point of 0.4% in saturated liquid density, 1.8% in vapor pressure, and 8.1% in enthalpy of vaporization. The molecular model is assessed by comparing predicted thermophysical properties with experimental data and a reference equation of state for a large part of the fluid region. The average deviations for density and residual enthalpy are 4.5% and 1.7%, respectively. The model is also capable to predict the radial distribution function, the second virial coefficient, and transport properties, the average deviations of the latter are 12%.
authors.affiliation: Laboratory of Engineering Thermodynamics, University of Kaiserslautern, 67633 Kaiserslautern, Germany.
authors.forename: Thorsten
authors.initials: T
authors.lastname: Merker
authors.forename: Cemal
authors.initials: C
authors.lastname: Engin
authors.forename: Jadran
authors.initials: J
authors.lastname: Vrabec
authors.forename: Hans
authors.initials: H
authors.lastname: Hasse