Fluid Phase Equilibria, Vol.254, No.1-2, 60-66, 2007
Application of GC-SAFT EOS to polycyclic aromatic hydrocarbons
The group contribution method for purecompound parameters proposed by Tamouza et al. [Tamouza, et al., Fluid Phase Equilibr., 222/223 (2004) 67-76] is extended for the calculation of vapor pressures and saturated liquid volumes of polyaromatic hydrocarbons (PAHs). It has been tested successfully using three versions of SAFT equation of state (EOS): PC-SAFT, VR-SAFr and the original SAFT-EOS slightly modified. An additional quadrupolar contribution to the EOS is found necessary here. The method is used for prediction of equilibrium properties of PAHs, including branched compounds and mixtures containing such components. In all three cases, similar and encouraging results are obtained. Reasonable computations are obtained on pure alkyl PAHs and on some mixtures that were not included in the regression database. (c) 2007 Elsevier B.V. All rights reserved.