Abstract
The group contribution (GC) method proposed by Tamouza et al. (Fluid Phase Equilibria 222–223, (2004), 67–76) has been improved to estimate parameters of the Perturbed-Chain statistical associating fluid theory (hereby called mg-SAFT). The improvement is the “exclusion” of the over-accounting of dispersion energy between intra-molecular segments through an empirical correlation parameter. We have treated three hydrocarbon families (n-alkanes, n-alkyl-cycloalkanes and n-alkyl-benzenes); several pure compound properties such as the enthalpy of vaporization, single-phase density, speed of sound, heat capacities are predicted. The results indicate that most pure compound property predictions are satisfactory, mg-SAFT appears to offer a systematic improvement as compared to the original GC-PC-SAFT approach, but no improvement in prediction of speed of sound. Vapor-liquid equilibria of some binary mixtures are purely predicted using the mg-SAFT (kij = 0). Good agreements between the model predictions and the experimental data were found. Comparison with other existing SAFT-based group contribution approach was performed in calculating vapor pressure and saturated liquid density of heavy hydrocarbon; mg-SAFT demonstrated significant improvements in accuracy.
Published Version
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