화학공학소재연구정보센터
Industrial & Engineering Chemistry Research, Vol.47, No.22, 8859-8868, 2008
Modeling Phase Equilibria of Asymmetric Mixtures Using a Group-Contribution SAFT (GC-SAFT) with a k(ij) Correlation Method Based on London's Theory. 2. Application to Binary Mixtures Containing Aromatic Hydrocarbons, n-Alkanes, CO2, N-2, and H2S
A group-contribution statistical associating fluid theory equation of state (GC-SAFT EOS) that was proposed by Tamouza et al. [Tamouza et al. Fluid Phase Equilib. 2004, 222-223, 67-76], which was extended in the first part in this series of papers to the asymmetric systems CO2 + n-alkane, methane + n-alkane, and ethane + n-alkane is further tested here on binary mixtures that contain aromatic hydrocarbons, n-alkanes, CO2, N-2, and H2S. The method for correlating the binary interaction parameters (k(ij)), which is inspired by London's theory of dispersive interactions, uses only pure compound adjustable parameters ("pseudo-ionization energies" of compounds i and j, denoted as J(i) and J(j)). A group contribution for the latter parameters also is used for n-alkane and alkyl benzene series. Numerous prediction tests on the aforementioned cited systems were performed in a systematic and comprehensive way. Predictions are both qualitatively and quantitatively satisfactory, within deviations (4%-5%) that are comparable to those obtained on previously investigated systems (n-alkane + n-alkane, n-alkane + aromatic, n-alkane + n-alkanol).