Assessment of two PC-SAFT parameterization strategies for pure compounds: Model accuracy and sensitivity analysis

Abstract

Statistical associating fluid theory (SAFT) based equations of state are now widely used for fluid property predictions within process simulators. In this work, the proposed analysis compares two different parameterization strategies of the PC-SAFT models. In the first approach, parameter values are predicted using group contribution methods (including association and polarity terms) while in the second approach, parameter values result from regressions directly performed on reference data, considering only the three basic parameters (m, σ, and ε/k). A three-step analysis is performed (i) to compare the accuracy of the calculations; (ii) to compare the parameter values from the two strategies; and (iii) to investigate the sensitivity of the PC-SAFT model's outputs to its parameter values. This latter point was performed as a first step in view of future developments for novel parameterization methods.