TY - JOUR
T1 - Analysis and applications of a group contribution sPC-SAFT equation of state
AU - Tihic, Amra
AU - von Solms, Nicolas
AU - Michelsen, Michael Locht
AU - Kontogeorgis, Georgios
AU - Constantinou, Leonidas
PY - 2009
Y1 - 2009
N2 - A group contribution (GC) method for estimating pure compound parameters for the molecular-based perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state (EoS) is proposed in a previous work [A. Tihic, G.M. Kontogeorgis, N. von Solms, M.L Michelsen, L Constantinou. Ind. Eng. Chem. Res. 47 (2008) 5092-5101]. In this paper, an investigation of the predictive capability of the CC sPC-SAFT EoS through comparison of the method's predictions for compounds with high molecular weights and several selected binary mixtures of industrial significance with experimental data such as thiols, sulphides and polynuclear aromatics is presented. Additionally, predictions of activity coefficient at infinite dilution for athermal systems are compared with the results using existing activity coefficient models. The results show that calculated pure compound parameters using the proposed CC method allow satisfactory representation of experimental data of investigated systems with the sPC-SAFT EoS. Moreover, the variety of functional groups in the available GC scheme ensures broad applications of the CC sPC-SAFT EoS.
AB - A group contribution (GC) method for estimating pure compound parameters for the molecular-based perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state (EoS) is proposed in a previous work [A. Tihic, G.M. Kontogeorgis, N. von Solms, M.L Michelsen, L Constantinou. Ind. Eng. Chem. Res. 47 (2008) 5092-5101]. In this paper, an investigation of the predictive capability of the CC sPC-SAFT EoS through comparison of the method's predictions for compounds with high molecular weights and several selected binary mixtures of industrial significance with experimental data such as thiols, sulphides and polynuclear aromatics is presented. Additionally, predictions of activity coefficient at infinite dilution for athermal systems are compared with the results using existing activity coefficient models. The results show that calculated pure compound parameters using the proposed CC method allow satisfactory representation of experimental data of investigated systems with the sPC-SAFT EoS. Moreover, the variety of functional groups in the available GC scheme ensures broad applications of the CC sPC-SAFT EoS.
KW - SAFT
KW - Compound parameters
KW - Group contribution
KW - Binary mixtures
U2 - 10.1016/j.fluid.2009.04.003
DO - 10.1016/j.fluid.2009.04.003
M3 - Journal article
VL - 281
SP - 60
EP - 69
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
SN - 0378-3812
IS - 1
ER -