화학공학소재연구정보센터
Energy & Fuels, Vol.23, 2658-2665, 2009
Modeling VLE of H-2 + Hydrocarbon Mixtures Using a Group Contribution SAFT with a k(ij) Correlation Method Based on London's Theory
A group contribution perturbed-chain statistical associating fluid theory (GC-PC-SAFT) equation of state (Tamouza et al. Fluid Phase Equilib. 2004, 222-223, 67-76) combined with a recent method for correlating k(ij) using only pure compound parameters (NguyenHuynh et al. Ind. Eng. Chem. Res., 2008. 47(22), 8847-8858) is extended here to model vapor-liquid phase equilibria of H-2 + alkanes and H-2 + aromatics mixtures. The correlation of k(ij) is inspired by London's theory of dispersive interactions, and uses "pseudo-ionization energies" J(i) and J(j) of compounds i and j as adjustable parameters. The GC-PC-SAFT parameters for alkanes and aromatics were reused from previous works when available. Otherwise, the missing parameters were estimated by regression of corresponding pure vapor-liquid equilibrium (VLE) data. Those of H-2 were determined in this work by correlating some VLE data of H-2 + n-alkane systems. Using the parameters thus obtained, the phase envelopes of other H-2 + alkane and H-2 + aromatic systems were fully predicted. The prediction tests were as comprehensive as possible. Correlations and predictions are qualitatively and quantitatively satisfactory. The deviations are within 5-6%, that is, comparable to those obtained on previously investigated systems. Mixtures containing H-2 are modeled here with deviations that compare well with those of the Grayson-Streed model (Grayson, H.G.; Streed, C.W.; Proc., 6(th) World Pet. Congress, 1963, 169-181), which is often used by process engineers for hydrogen and hydrocarbon mixtures.