Simultaneous modeling of VLE,LLE and VLLE of CO2 and 1, 2, 3 and 4 alkanol containing mixtures using GC-PPC-SAFT EOS |
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| Affiliation: | 1. Petroleum Faculty, PetroVietNam Manpower Training College, 43 Road 30/4, Vung Tau, Viet Nam;2. Laboratoire des sciences des procédés et des matériaux (LSPM), CNRS Université Paris 13, 99 avenue J. B. Clément, F-93430 Villetaneuse, France;3. IFP Energies Nouvelles, 1 & 4 avenue de Bois-Préau, 92852 Rueil-Malmaison Cedex, France;4. LGP2ES – CNAM, 292 rue Saint Martin, 75003 Paris, France;1. Department of Theoretical Physics, Kursk State University, Radishcheva st., 33, 305000 Kursk, Russia;2. Department of Chemical Engineering & Biotechnology, Ariel University, 40700 Ariel, Israel;1. Chemical Engineering Division, Indian Institute of Chemical Technology, Tarnaka, Hyderabad 500 007, Andhra Pradesh, India;2. College of Technology, Osmania University, Hyderabad 500 007, Andhra Pradesh, India |
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| Abstract: | 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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| Keywords: | GC-PC-SAFT VLE LLE VLLE Alcohol Multi-polar Cross-association London's theory Prediction |
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