Molecular model for carbon dioxide optimized to vapor-liquid equilibria

作者：Merker Thorsten; Engin Cemal; Vrabec Jadran; Hasse Hans^*

来源：Journal of Chemical Physics, 2010, 132(23): 234512.

DOI：10.1063/1.3434530

• bond lengths
• carbon compounds
• enthalpy
• equations of state
• Lennard-Jones potential
• molecular dynamics method
• phase equilibrium
• quadrupole moments
• vaporisation

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%.

• 出版日期2010-6-21