Perturbed chain-statistical associating fluid theory extended to dipolar and quadrupolar molecular fluids.
The perturbed chain statistical associating fluid theory (PC-SAFT) is extended to polar molecular fluids, namely dipolar and quadrupolar fluids. The extension is based on the perturbation theory for polar fluids by Stell and co-workers. Appropriate expressions are proposed for dipole-dipole, quadrupole-quadrupole, and dipole-quadrupole interactions. Furthermore, induced dipole interactions are calculated explicitly in the model. The new polar PC-SAFT model is relatively complex; for this purpose, a truncated polar PC-SAFT model is proposed using only the leading term in the polynomial expansion for polar interactions. The new model is used for the calculation of thermodynamic properties of various quadrupolar pure fluids. In all cases, the agreement between experimental data and model predictions is very good.
Karakatsani
Eirini K
EK
Molecular Thermodynamics and Modeling of Materials Laboratory, Institute of Physical Chemistry, National Center for Scientific Research Demokritos, GR-15310 Aghia Paraskevi Attikis, Greece.
Economou
Ioannis G
IG