Standardized Critical Point-Based Numerical Solution of Statistical Association Fluid Theory Parameters: The Perturbed Chain-Statistical Association Fluid Theory Equation of State Revisited

The current study has aimed at developing an approach replacing the lists of the compound-specific molecular parameters attached to perturbed chain-statistical association fluid theory (PC-SAFT) by the entirely transparent and universal method for their derivation. The proposed approach requires limited data for the numerical solution of the PC-SAFT parameters, namely, the critical constants and the triple point liquid density. Its implementation has necessitated a careful re-evaluation of part of the PC-SAFT universal parameters matrix and some additional revisions. The resulting model appears to be virtually free of several undesired numerical pitfalls characteristic for PC-SAFT. The proposed equation of state (EoS) has been implemented for modeling data of nonpolar substances such as the light compounds, <i>n</i>-alkanes, and 1-alkenes and their mixtures. Using a large experimental database (more than 6000 points) it has been demonstrated that it exhibits remarkable precision in predicting the high-pressure liquid phase densities and sound velocities, with AAD hardly exceeding 3% even in the cases of complex asymmetric mixtures. However, a major drawback of the proposed model is a poor accuracy of predicting the vacuum vapor pressures of heavy compounds away from their critical points