Simultaneous modeling of VLE, LLE and VLLE of CO2 and 1, 2, 3 and 4 alkanol containing mixtures using GC-PPC-SAFT EOS - Laboratoire des Sciences des Procédés et des Matériaux Accéder directement au contenu
Article Dans Une Revue Journal of Supercritical Fluids Année : 2014

Simultaneous modeling of VLE, LLE and VLLE of CO2 and 1, 2, 3 and 4 alkanol containing mixtures using GC-PPC-SAFT EOS

Résumé

A polar version of the group contribution PC-SAFT equation of state (GC-PPC-SAFT; Tamouza et al., 2004; NguyenHuynh et al., 2008) combined with a method for correlation/prediction of binary interaction parameters kij (NguyenHuynh et al., 2008) is here applied to model vapor–liquid, liquid–liquid and vapor–liquid–liquid phase equilibria of CO2 + alkanol mixtures simultaneously. A cross-association interaction between CO2 and alkanol had to be taken into account to model/predict the mixtures equilibria accurately. The cross-association parameters were evaluated using the so-called CR1 mixing rules supported by ab initio computations. Extensive prediction tests on CO2 + alkanol mixtures involving linear and branched alkanols are carried out. The results obtained showed that in most cases, the correlation and prediction calculations are qualitatively and quantitatively satisfactory: the overall deviations on liquid phase and vapor phase are respectively ΔX = 3–4% and ΔY = 1–2%.
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Dates et versions

hal-01507188 , version 1 (12-04-2017)

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D. Nguyenhuynh, P. Passarello, J.-C. de Hemptinne, F. Volle, P. Tobaly. Simultaneous modeling of VLE, LLE and VLLE of CO2 and 1, 2, 3 and 4 alkanol containing mixtures using GC-PPC-SAFT EOS. Journal of Supercritical Fluids, 2014, 95, pp.146 - 157. ⟨10.1016/j.supflu.2014.07.022⟩. ⟨hal-01507188⟩
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