Modeling of Polar Systems with the Perturbed-Chain SAFT Equation of State. Investigation of the Performance of Two Polar Terms

Abstract

The Perturbed-Chain SAFT (PC-SAFT) equation of state is applied to model phase equilibria and the thermodynamic properties of ethers and esters. A systematic study of these two homologous series is conducted, and the performance of two different approaches for including the dipolar interactions in the equation of state is evaluated. Although both Polar PC−SAFT [dipolar contribution due to Jog and Chapman, Mol. Phys. 1999, 97, 307−319] and PC−SAFT + Fischer [dipolar contribution by Saager and Fischer, Mol. Simul. 1991, 6, 27−49] yield similar results for the considered systems, the parameters of Polar PC−SAFT are more physically meaningful than those of PC−SAFT + Fischer. Consequently, Polar PC−SAFT is considered to be more suitable for extrapolations, and for application to components that have multiple polar groups in the chain.