Application of group contribution SAFT equation of state (GC-SAFT) to model phase behaviour of light and heavy esters |
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| Institution: | 1. Institut Français du Pétrole, 1 & 4 Avenue du Bois-Préau, 92842 Rueil-Malmaison Cedex, France;2. Laboratoire d’ingéniérie des matériaux et des hautes pressions (CNRS), Avenue J.-B. Clément, 93430 Villetaneuse, France;1. Faculdade de Engenharia Química - Universidade Estadual de Campinas, Campinas, SP, Brazil;2. Departamento de Engenharia Química - Universidade Federal do Rio Grande do Sul, Porto Alegre, RS, Brazil;1. Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN 37235, United States;2. Department of Chemistry, Vanderbilt University, Nashville, TN 37235, United States;1. Department of Mechanical Engineering and Aeronautics, City University of London, Northampton Square, ECIV 0HB London, UK;2. Afton Chemical Corporation, 500 Spring Street, Richmond, VA 23219, United States;3. Department of Chemical and Life Science Engineering, Virginia Commonwealth University, 601 W Main St, Richmond, VA 23284, United States;1. Chair of Technical Thermodynamics, RWTH Aachen University, Aachen, Germany;2. Institute of Technical Thermodynamics and Thermal Process Engineering, Stuttgart University, Stuttgart, Germany |
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| Abstract: | The group contribution SAFT approach developed for pure compounds in an earlier work S. Tamouza, J.-P. Passarello, J.-C. de Hemptinne, P. Tobaly, Fluid Phase Eq. 222–223 (2004) 67] is here extended for the treatment of ester series. Parameters for groups CH2 and CH3 previously determined were reused for the alkyl chains while new parameters were determined for COO and HCOO groups. The polarity of these molecules was taken into account by the addition to the equation of state (EOS) of a dipole–dipole interaction term due to Gubbins and Twu K.E. Gubbins, C.H. Twu, Chem. Eng. Sci. 33 (1978) 863]. This term requires an additional parameter, the dipole moment which was correlated to the COO chemical group position in the ester chain.Three different versions of SAFT were used here to test the validity of the method: the original SAFT W.G. Chapman, G. Jackson, K.E. Gubbins, M. Radosz, Ind. Eng. Chem. Res. 29 (1990) 1709], VR-SAFT A. Gil-Villegas, A. Galindo, P.J. Whitehead, S.J. Mills, G. Jackson, A.N. Burgess, J. Chem. Phys. 106 (1997) 4168] and PC-SAFT J. Gross, G. Sadowski, Fluid Phase Eq. 168 (2000) 183; J. Gross, G. Sadowski, Ind. Eng. Chem. Res. 40 (2001) 1244]. In all three cases, similar and encouraging results are obtained. Reasonable predictions are found on heavy esters that were not included in the regression database. |
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