Tihic, Amra2; Kontogeorgis, Georgios3; von Solms, Nicolas3; Michelsen, Michael Locht3
1 Center for Phase Equilibria and Separation Processes, Department of Chemical and Biochemical Engineering, Technical University of Denmark2 Department of Chemical and Biochemical Engineering, Technical University of Denmark3 Center for Energy Resources Engineering, Center, Technical University of Denmark
An equation of state based on perturbation theory, the simplified perturbed-chain statistical associating fluid theory (PC-SAFT) is applied to binary systems that include an extensive number of non-associating compounds. Pure-component parameters of different compounds that are not available in the literature are estimated by correlating vapour-pressure and liquid-density data and by using an interpolation method. PC-SAFT parameters for 200 new compounds are estimated for different families of nonassociating compounds (alkanes, alkenes, alkynes, cycloalkenes, nitroalkanes, polynuclear aromatics, ketones, esters, sulphides, siloxanes, plasticizers, cyclo- and fluorinated-hydrocarbons, etc.). For many different families of compounds, the segment diameter and interaction energy are found to be constant with increasing molar mass, while the segment number increases linearly with molar mass. Using these parameters, simplified PC-SAFT is shown to predict vapour-liquid equilibria successfully for many nonassociating systems and also correlates liquid-liquid equilibria for perfluorohexane-n-alkane systems. In a few cases, a small binary interaction parameter k(ij) is needed for the satisfactory correlation of the experimental data. (c) 2006 Elsevier B.V. All rights reserved.
Fluid Phase Equilibria, 2006, Vol 248, Issue 1, p. 29-43