“Development of a Group Contribution Simplified PC-SAFT Equation of State”
Advancing the chemical engineering fundamentals
Thermodynamics: Developments with SAFT EOS (T2-1c)
Keywords: Equation of state, PC-SAFT, Pure parameters,VLE, LLE
For the development of the various processes in the chemical, pharmaceutical, food, gas processing and petrochemical industry reliable models for the prediction of pure component properties and phase equilibria are required. Our primary focus is development of a group contribution simplified PC-SAFT EoS which will allow the model to be applied to complex mixtures for which experimental data are scarce or not even available.
As a continuation of our previously published work [1], the thermodynamic model developed by our group is a group-contribution version of the simplified Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) [2] equation of state where the parameters of the model are estimated via group contributions which are based on the so-called “conjugation principle” [3]. The model has been applied to different families of compounds in order to describe their thermodynamic properties.
Firstly, pure component parameters of PC-SAFT are obtained through a regression method for approximately 550 non-associating compounds. Then we have treated pure compounds of various families including cycloalkenes, nitroalkanes, polynuclear aromatics, ketones, esters, sulphides, siloxanes, plasticizers, cyclo- and fluorinated- hydrocarbons, etc. Secondly, a functional group contribution scheme is developed for the calculation of the PC-SAFT parameters for various functional groups followed by testing the model with the parameters obtained using the group contribution scheme where the results are compared with those of the usual approach (fitting the molecular parameter of each compound to vapor pressure and liquid densities data).
In the presentation, following an outline about, the important steps in the development of the model, typical results of the group-contribution version of the simplified PC-SAFT for pure components as well for the mixtures, and possible applications of industrial interest will be presented.
[1] A. Tihic, G.M. Kontogeorgis, N. von Solms, M.L. Michelsen, Fluid Phase Equilibria 248 (2006), 29
[2] N. von Solms, M.L. Michelsen, G.M. Kontogeorgis, Ind. Eng. Chem. Res., 42 (2003), 1098
[3] L. Constantinou, R. Gani, AIChE J., 40 (1994), 1697
Presented Tuesday 18, 09:05 to 09:25, in session Thermodynamics: Developments with SAFT EOS (T2-1c).
