Abstract
Perturbed chain-statistical associating fluid theory (PC-SAFT) was extended rigorously to polar fluids based on the theory of Stell and co-workers [Mol. Phys. 1977, 33, 987]. The new PC-PS AFT was simplified to truncated PC-PSAFT (tPC-PSAFT) so that it can be practical for real polar fluid thermodynamic calculations. In this work, tPC-PSAFT is generalized to multicomponent mixtures and evaluated for a wide range of highly nonideal polar mixtures. Binary and ternary mixtures of dipolar, quadrupolar, and/or associating fluids are examined. Vapor-liquid and liquid-liquid equilibria at low and high pressures are calculated. Comparisons against PC-SAFT calculations are made. It is shown that tPC-PSAFT is an accurate model for polar fluid mixture phase equilibria.
| Original language | English |
|---|---|
| Pages (from-to) | 6063-6074 |
| Number of pages | 12 |
| Journal | Industrial and Engineering Chemistry Research |
| Volume | 45 |
| Issue number | 17 |
| DOIs | |
| Publication status | Published - 16 Aug 2006 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Chemistry(all)
- Chemical Engineering(all)
- Industrial and Manufacturing Engineering
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Evaluation of the truncated perturbed chain-polar statistical associating fluid theory for complex mixture fluid phase equilibria. / Karakatsani, Eirini K.; Kontogeorgis, Georgios M.; Economou, Ioannis.
In: Industrial and Engineering Chemistry Research, Vol. 45, No. 17, 16.08.2006, p. 6063-6074.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Evaluation of the truncated perturbed chain-polar statistical associating fluid theory for complex mixture fluid phase equilibria
AU - Karakatsani, Eirini K.
AU - Kontogeorgis, Georgios M.
AU - Economou, Ioannis
PY - 2006/8/16
Y1 - 2006/8/16
N2 - Perturbed chain-statistical associating fluid theory (PC-SAFT) was extended rigorously to polar fluids based on the theory of Stell and co-workers [Mol. Phys. 1977, 33, 987]. The new PC-PS AFT was simplified to truncated PC-PSAFT (tPC-PSAFT) so that it can be practical for real polar fluid thermodynamic calculations. In this work, tPC-PSAFT is generalized to multicomponent mixtures and evaluated for a wide range of highly nonideal polar mixtures. Binary and ternary mixtures of dipolar, quadrupolar, and/or associating fluids are examined. Vapor-liquid and liquid-liquid equilibria at low and high pressures are calculated. Comparisons against PC-SAFT calculations are made. It is shown that tPC-PSAFT is an accurate model for polar fluid mixture phase equilibria.
AB - Perturbed chain-statistical associating fluid theory (PC-SAFT) was extended rigorously to polar fluids based on the theory of Stell and co-workers [Mol. Phys. 1977, 33, 987]. The new PC-PS AFT was simplified to truncated PC-PSAFT (tPC-PSAFT) so that it can be practical for real polar fluid thermodynamic calculations. In this work, tPC-PSAFT is generalized to multicomponent mixtures and evaluated for a wide range of highly nonideal polar mixtures. Binary and ternary mixtures of dipolar, quadrupolar, and/or associating fluids are examined. Vapor-liquid and liquid-liquid equilibria at low and high pressures are calculated. Comparisons against PC-SAFT calculations are made. It is shown that tPC-PSAFT is an accurate model for polar fluid mixture phase equilibria.
UR - http://www.scopus.com/inward/record.url?scp=33748442494&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33748442494&partnerID=8YFLogxK
U2 - 10.1021/ie060313o
DO - 10.1021/ie060313o
M3 - Article
AN - SCOPUS:33748442494
VL - 45
SP - 6063
EP - 6074
JO - Industrial and Engineering Chemistry Research
JF - Industrial and Engineering Chemistry Research
SN - 0888-5885
IS - 17
ER -