3 years ago

Quasi-Chemical PC-SAFT: An Extended Perturbed Chain-Statistical Associating Fluid Theory for Lattice-Fluid Mixtures

Quasi-Chemical PC-SAFT: An Extended Perturbed Chain-Statistical Associating Fluid Theory for Lattice-Fluid Mixtures
Alireza Shariati, Khalil Parvaneh
In this study, a new modification of the perturbed chain-statistical associating fluid theory (PC-SAFT) has been proposed by incorporating the lattice fluid theory of Guggenheim as an additional term to the original PC-SAFT terms. As the proposed model has one more term than the PC-SAFT, a new mixing rule has been developed especially for the new additional term, while for the conventional terms of the PC-SAFT, the one-fluid mixing rule is used. In order to evaluate the proposed model, the vapor–liquid equilibria were estimated for binary CO2 mixtures with 16 different ionic liquids (ILs) of the 1-alkyl-3-methylimidazolium family with various anions consisting of bis(trifluoromethylsulfonyl) imide, hexafluorophosphate, tetrafluoroborate, and trifluoromethanesulfonate. For a comprehensive comparison, three different modes (different adjustable parameters) of the proposed model were compared with the conventional PC-SAFT. Results indicate that the proposed modification of the PC-SAFT EoS is generally more reliable with respect to the conventional PC-SAFT in all the three proposed modes of vapor–liquid equilibria, giving good agreement with literature data.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcb.7b05483

DOI: 10.1021/acs.jpcb.7b05483

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