Perturbed-Chain Statistical Association Fluid Theory (PC-SAFT) Parameters for Propane, Ethylene, and Hydrogen under Supercritical Conditions
Perturbed-Chain Statistical Association Fluid Theory (PC-SAFT) equation of state (EOS) is a modified SAFT EOS with three pure component specific parameters: segment number (m), diameter (σ) and energy (ε). These PC-SAFT parameters need to be determined for each component under the conditions of interest by fitting experimental data, such as vapor pressure, density or heat capacity. PC-SAFT parameters for propane, ethylene and hydrogen in supercritical region were successfully estimated by fitting experimental density data available in literature. The regressed PCSAFT parameters were compared with the literature values by means of estimating pure component density and calculating average absolute deviation between the estimated and experimental density values. PC-SAFT parameters available in literature especially for ethylene and hydrogen estimated density in supercritical region reasonably well. However, the regressed PC-SAFT parameters performed better in supercritical region than the PC-SAFT parameters from literature.
[1] G. M. Kontogeorgis, G.K. Folas, Thermodynamic Models for Industrial
Applications - From Classical and Advanced Mixing Rules to
Association Theories, Wiltshire, UK: John Wiley & Sons., 2010, pp 3,
41, 79, 197-198, 221-256.
[2] C.H. Twu, J.E. Coon, M.G. Kusch, A.H. Harvey, Selection of Equation
of State Models for Process Simulator, Workbook meeting
27.July.1994.
[3] N. P. Khare, Predictive modeling of metal-catalyzed polyolefin
processes, PhD Thesis, 2003.
[4] N. Pedrosa, L.F. Vega, J.A.P. Coutinho, I.M. Marrucho, "Phase
Equilibria Calculations of Polyethylene Solutions from SAFT-Type
Equations of State", Macromolecules, vol. 39, pp. 4240-4246, 2006.
[5] I.E. Economou, M.D. Donohue, "Equations of state for hydrogen
bonding systems", Fluid Phase Equilib., vol. 116(1-2), pp. 518-529,
1996.
[6] M. S. J. Wertheim, "Fluids with highly directional attractive forces. I.
Statistical thermodynamics", J. Stat. Phys., vol. 35, pp. 19-34, 1984.
[7] M. S. J. Wertheim, "Fluids with highly directional attractive forces. II.
Thermodynamic perturbation theory and integral equations", J. Stat.
Phys., vol. 35, pp. 35-47, 1984.
[8] M. S. J. Wertheim, "Fluids with highly directional attractive forces. III.
Multiple attraction sites", J. Stat. Phys., vol. 42, pp. 459-476, 1986.
[9] M. S. J. Wertheim, "Fluids with highly directional attractive forces. IV.
Equilibrium polymerization", J. Stat. Phys., vol. 42, pp. 477-492, 1986.
[10] W.G. Chapman, G. Jackson, K.E. Gubbins, "hase equilibria of
associating fluids. Chain molecules with multiple bonding sites", Mol.
Phys., vol. 65(5), pp. 1057-1079, 1988.
[11] G. Jackson, W.G. Chapman, K.E. Gubbins, "Phase equilibria of
associating fluids. Spherical molecules with multiple bonding sites",
Mol. Phys., vol. 65(1), pp. 1-31, 1988.
[12] W.G. Chapman, K.E. Gubbins, G. Jackson, M. Radosz, "New reference
equation of state for associating liquids", Ind. Eng. Chem. Res., vol.
29(8), pp. 1709-1021, 1990.
[13] S.H. Huang, M. Radosz, "Equation of state for small, large,
polydisperse, and associating molecules", Ind. Eng. Chem. Res., vol.
29(11), pp. 2284-2294, 1990.
[14] Y.-H. Fu, S.I. Sandler, "A Simplified SAFT Equation of State for
Associating Compounds and Mixtures", Ind. Eng. Chem. Res., vol.
34(5), pp. 1897-1909, 1995.
[15] J. Gross, G. Sadowski, "Perturbed-Chain SAFT: An Equation of State
Based on a Perturbation Theory for Chain Molecules", Ind. Eng. Chem.
Res., vol.40, pp. 1244-1260, 2001.
[16] J. Gross, G. Sadowski, "Modeling Polymer Systems Using the
Perturbed-Chain Statistical Associating Fluid Theory Equation of
State", Ind. Eng. Chem. Res., vol. 41, pp. 1084-1093, 2002.
[17] J. Gross, G. Sadowski, "Application of the Perturbed-Chain SAFT
Equation of State to Associating Systems", Ind. Eng. Chem. Res., vol.
41, pp. 5510-5515, 2002.
[18] J. Gross, O. Spuhl, F. Tumakaka, G. Sadowski, "Modeling Copolymer
Systems Using the Perturbed-Chain SAFT Equation of State", Ind. Eng.
Chem. Res., vol. 42, pp. 1266-1274, 2003.
[19] R. O-Lenick, X.J. Li, Y.C. Chiew, "Correlation functions of hard-sphere
chain mixtures: integral equation theory and simulation results", Mol.
Phys., vol. 86(5), pp. 1123-1135, 1995.
[20] D. N. Justo-García, F. García-Sánchez, N.L. Díaz-Ramírez, A. Romero-
Martínez, "Calculation of critical points for multicomponent mixtures
containing hydrocarbon and nonhydrocarbon components with the PCSAFT
equation of state", Fluid Phase Equilib., vol. 265, pp. 192-204
2008.
[21] M.A. Aalto, S.S. Liukkonen, "Liquid Densities of Propane + Linear
Low-Density Polyethylene Systems at (354−378) K and (4.00−7.00)
MPa", J. Chem. Eng. Dat., vol. 43, pp. 29-32, 1998.
[22] R.H.P. Thomas and R.H. Harrison, "Pressure-volume-temperature
relations of propane", J. Chem. Eng. Dat., vol. 27, pp. 1-11, 1982.
[23] B.A.Younglove, "Thermophysical properties of fluids. I. Argon,
ethylene, parahydrogen, nitrogen, nitrogen trifluoride, and oxygen", J.
Phys. Chem. Ref. Dat., vol. 11(1), pp. 1/1-1/353, 1982.
[24] H.I. Britt, R.H. Lueke, "The estimation of parameters in nonlinear
implicit models", Technometrics, vol. 15(2), pp. 233-247, 1973.
[1] G. M. Kontogeorgis, G.K. Folas, Thermodynamic Models for Industrial
Applications - From Classical and Advanced Mixing Rules to
Association Theories, Wiltshire, UK: John Wiley & Sons., 2010, pp 3,
41, 79, 197-198, 221-256.
[2] C.H. Twu, J.E. Coon, M.G. Kusch, A.H. Harvey, Selection of Equation
of State Models for Process Simulator, Workbook meeting
27.July.1994.
[3] N. P. Khare, Predictive modeling of metal-catalyzed polyolefin
processes, PhD Thesis, 2003.
[4] N. Pedrosa, L.F. Vega, J.A.P. Coutinho, I.M. Marrucho, "Phase
Equilibria Calculations of Polyethylene Solutions from SAFT-Type
Equations of State", Macromolecules, vol. 39, pp. 4240-4246, 2006.
[5] I.E. Economou, M.D. Donohue, "Equations of state for hydrogen
bonding systems", Fluid Phase Equilib., vol. 116(1-2), pp. 518-529,
1996.
[6] M. S. J. Wertheim, "Fluids with highly directional attractive forces. I.
Statistical thermodynamics", J. Stat. Phys., vol. 35, pp. 19-34, 1984.
[7] M. S. J. Wertheim, "Fluids with highly directional attractive forces. II.
Thermodynamic perturbation theory and integral equations", J. Stat.
Phys., vol. 35, pp. 35-47, 1984.
[8] M. S. J. Wertheim, "Fluids with highly directional attractive forces. III.
Multiple attraction sites", J. Stat. Phys., vol. 42, pp. 459-476, 1986.
[9] M. S. J. Wertheim, "Fluids with highly directional attractive forces. IV.
Equilibrium polymerization", J. Stat. Phys., vol. 42, pp. 477-492, 1986.
[10] W.G. Chapman, G. Jackson, K.E. Gubbins, "hase equilibria of
associating fluids. Chain molecules with multiple bonding sites", Mol.
Phys., vol. 65(5), pp. 1057-1079, 1988.
[11] G. Jackson, W.G. Chapman, K.E. Gubbins, "Phase equilibria of
associating fluids. Spherical molecules with multiple bonding sites",
Mol. Phys., vol. 65(1), pp. 1-31, 1988.
[12] W.G. Chapman, K.E. Gubbins, G. Jackson, M. Radosz, "New reference
equation of state for associating liquids", Ind. Eng. Chem. Res., vol.
29(8), pp. 1709-1021, 1990.
[13] S.H. Huang, M. Radosz, "Equation of state for small, large,
polydisperse, and associating molecules", Ind. Eng. Chem. Res., vol.
29(11), pp. 2284-2294, 1990.
[14] Y.-H. Fu, S.I. Sandler, "A Simplified SAFT Equation of State for
Associating Compounds and Mixtures", Ind. Eng. Chem. Res., vol.
34(5), pp. 1897-1909, 1995.
[15] J. Gross, G. Sadowski, "Perturbed-Chain SAFT: An Equation of State
Based on a Perturbation Theory for Chain Molecules", Ind. Eng. Chem.
Res., vol.40, pp. 1244-1260, 2001.
[16] J. Gross, G. Sadowski, "Modeling Polymer Systems Using the
Perturbed-Chain Statistical Associating Fluid Theory Equation of
State", Ind. Eng. Chem. Res., vol. 41, pp. 1084-1093, 2002.
[17] J. Gross, G. Sadowski, "Application of the Perturbed-Chain SAFT
Equation of State to Associating Systems", Ind. Eng. Chem. Res., vol.
41, pp. 5510-5515, 2002.
[18] J. Gross, O. Spuhl, F. Tumakaka, G. Sadowski, "Modeling Copolymer
Systems Using the Perturbed-Chain SAFT Equation of State", Ind. Eng.
Chem. Res., vol. 42, pp. 1266-1274, 2003.
[19] R. O-Lenick, X.J. Li, Y.C. Chiew, "Correlation functions of hard-sphere
chain mixtures: integral equation theory and simulation results", Mol.
Phys., vol. 86(5), pp. 1123-1135, 1995.
[20] D. N. Justo-García, F. García-Sánchez, N.L. Díaz-Ramírez, A. Romero-
Martínez, "Calculation of critical points for multicomponent mixtures
containing hydrocarbon and nonhydrocarbon components with the PCSAFT
equation of state", Fluid Phase Equilib., vol. 265, pp. 192-204
2008.
[21] M.A. Aalto, S.S. Liukkonen, "Liquid Densities of Propane + Linear
Low-Density Polyethylene Systems at (354−378) K and (4.00−7.00)
MPa", J. Chem. Eng. Dat., vol. 43, pp. 29-32, 1998.
[22] R.H.P. Thomas and R.H. Harrison, "Pressure-volume-temperature
relations of propane", J. Chem. Eng. Dat., vol. 27, pp. 1-11, 1982.
[23] B.A.Younglove, "Thermophysical properties of fluids. I. Argon,
ethylene, parahydrogen, nitrogen, nitrogen trifluoride, and oxygen", J.
Phys. Chem. Ref. Dat., vol. 11(1), pp. 1/1-1/353, 1982.
[24] H.I. Britt, R.H. Lueke, "The estimation of parameters in nonlinear
implicit models", Technometrics, vol. 15(2), pp. 233-247, 1973.
@article{"International Journal of Chemical, Materials and Biomolecular Sciences:51779", author = "Ilke Senol", title = "Perturbed-Chain Statistical Association Fluid Theory (PC-SAFT) Parameters for Propane, Ethylene, and Hydrogen under Supercritical Conditions", abstract = "Perturbed-Chain Statistical Association Fluid Theory (PC-SAFT) equation of state (EOS) is a modified SAFT EOS with three pure component specific parameters: segment number (m), diameter (σ) and energy (ε). These PC-SAFT parameters need to be determined for each component under the conditions of interest by fitting experimental data, such as vapor pressure, density or heat capacity. PC-SAFT parameters for propane, ethylene and hydrogen in supercritical region were successfully estimated by fitting experimental density data available in literature. The regressed PCSAFT parameters were compared with the literature values by means of estimating pure component density and calculating average absolute deviation between the estimated and experimental density values. PC-SAFT parameters available in literature especially for ethylene and hydrogen estimated density in supercritical region reasonably well. However, the regressed PC-SAFT parameters performed better in supercritical region than the PC-SAFT parameters from literature.
", keywords = "Equation of state, perturbed-chain, PC-SAFT, super critical.", volume = "5", number = "11", pages = "935-9", }
