Prediction of Henry's constant in polymer solutions using PCOR equation of state coupled with an activity coefficient model

doi:10.1016/j.cjche.2014.12.001

Abstract

Abstract: In this paper, the polymer chain of rotator (PCOR) equation of state (EOS) was used together with an EOS/G^E mixing rule (MHV1) and the Wilson's equation as an excess-Gibbs-energy model in the proposed approach to extend the capability and improve the accuracy of the PCOR EOS for predicting the Henry's constant of solutions containing polymers. The results of the proposed method compared with two equation of state (van derWaals and GC-Flory) and three activity coefficient models (UNIFAC, UNIFAC-FV and Entropic-FV) indicated that the PCOR EOS/Wilson's equation provided more accurate results. The interaction parameters of Wilson's equation were fitted with Henry's constant experimental data and the property parameters of PCOR, a and b, were fitted with experimental volume data (Tait equation). As a result, the present work provided a simple and useful model for prediction of Henry's constant for polymer solutions.

Key words: Henry's constant, Polymer solutions, Equation of state, Activity coefficient model

摘要： In this paper, the polymer chain of rotator (PCOR) equation of state (EOS) was used together with an EOS/G^E mixing rule (MHV1) and the Wilson's equation as an excess-Gibbs-energy model in the proposed approach to extend the capability and improve the accuracy of the PCOR EOS for predicting the Henry's constant of solutions containing polymers. The results of the proposed method compared with two equation of state (van derWaals and GC-Flory) and three activity coefficient models (UNIFAC, UNIFAC-FV and Entropic-FV) indicated that the PCOR EOS/Wilson's equation provided more accurate results. The interaction parameters of Wilson's equation were fitted with Henry's constant experimental data and the property parameters of PCOR, a and b, were fitted with experimental volume data (Tait equation). As a result, the present work provided a simple and useful model for prediction of Henry's constant for polymer solutions.

关键词: Henry's constant, Polymer solutions, Equation of state, Activity coefficient model

Somayeh Tourani, Alireza Behvandi, Farhad Khorasheh. Prediction of Henry's constant in polymer solutions using PCOR equation of state coupled with an activity coefficient model[J]. , 2015, 23(3): 528-535.

References

[1] P.J. Flory, Principles of Polymer Chemistry, Cornell University Press, 1953.
[2] T. Oishi, J.M. Prausnitz, Estimation of solvent activities in polymer solutions using a group-contribution method, Ind. Eng. Chem. Process. Des. Dev. 17 (1978) 333-339.
[3] H.S. Elbro, A. Fredenslund, P. Rasmussen, A new simple equation for the prediction of solvent activities in polymer solutions, Macromolecules 23 (1990) 4707-4714.
[4] A. Bondi, Physical Properties of Molecular Crystals, Liquids and Glasses, JohnWiley, 1968.
[5] H.R. Radfarnia, G.M. Kontogeorgis, C. Ghotbi, V. Taghikhani, Classical and recent free-volume models for polymer solutions: A comparative evaluation, Fluid Phase Equilib. 257 (2007) 63-69.
[6] C. Zhong, Y. Sato, H. Masuoka, X. Chen, Improvement of predictive accuracy of the UNIFAC model for vapor-liquid equilibria of polymer solutions, Fluid Phase Equilib. 123 (1996) 97-106.
[7] W.O. Morris, P. Vimalchand, M.D. Donohue, Perturbed-soft-chain theory: An equation of state based on the Lennard-Jones potential, Fluid Phase Equilib. 32 (1987) 103-115.
[8] M.S. High, R.P. Danner, Application of the group contribution lattice-fluid equation of state to polymer solutions, AICHE J. 36 (1990) 1625-1632.
[9] F. Chen, A. Fredenslund, P. Rasmussen, Group-contribution Flory equation of state for vapor-liquid equilibria in mixtures with polymers, Ind. Eng. Chem. Res. 29 (1990) 875-882.
[10] K. Akbarzadeh,M.Moshfeghian, Application of the polymer chain-of-rotator (PCOR) equation of state and its extension to polymer blends, Fluid Phase Equilib. 187 (2001) 347-361.
[11] N.H. King, Vapor-Liquid Equilibrium of Polymer Solutions During Thermal Decomposition of Rigid Foams, Brigham Young University, Department of Chemical Engineering, 2008.
[12] P.A. Rodgers, Pressure-volume-temperature relationships for polymeric liquids: A review of equations of state and their characteristic parameters for 56 polymers, J. Appl. Polym. Sci. 48 (1993) 1061-1079.
[13] J.D. Pults, R.A. Greenkorn, K.C. Chao, Fluid phase equilibria and volumetric properties from the chain-of-rotators group contribution equation of state, Fluid Phase Equilib. 51 (1989) 147-159.
[14] R. Sy-Siong-Kiao, J.M. Caruthers, K.C. Chao, Polymer chain-of-rotators equation of state, Ind. Eng. Chem. Res. 35 (1996) 1446-1455.
[15] C. Wohlfarth, COR-EoS and BH-EoS parameters for polymer melt with the error in the all-variables method, J. Appl. Polym. Sci. 48 (1993) 1923-1933.
[16] N.F. Carnahan, K.E. Starling, Equations of state for the classical hard-sphere fluid, Chem. Phys. 51 (1969) 635-636.
[17] T. Boublik, I. Nezbeda, Equation of state for hard dumb-bells, Chem. Phys. Lett. 46 (1977) 315-316.
[18] M. Zia-Razzaz, M. Moshfeghian, Application of the CORGC equation of state with a newmixing rule to polar and nonpolar fluids, Fluid Phase Equilib. 91 (1993) 239-263.
[19] T. Holderbaum, J. Gmehling, PSRK: A group contribution equation of state based on UNIFAC, Fluid Phase Equilib. 70 (1991) 251-265.
[20] Z. Arab-Abousadi,M. Moshfeqhian, Combining the CORGC and UNIFAC models for prediction of multicomponent VLE behavior for polar systems, Sci. Iran. 9 (2002) 19-28.
[21] J.M. Prausnitz, R.N. Lichtenthaler, E.G. de Azevedo, Molecular Thermodynamics of Fluid Phase Equilibria, Third ed. Prentice-Hall, 1999. 258-259.
[22] H.S. Elbro Hao, P. Alessi, Polymer Solution Data Collection, Chem. Data Series, vol. XIV, DECHEMA, Frankfurt, 1992. (Parts 2 and 3).
[23] D.D. Liu, J.M. Prausnitz, Solubilities of volatile solutes in poly(vinyl acetate) from 125 to 200℃, J. Polym. Sci. Polym. Phys. Ed. 15 (1977) 145-153 (Loeb, S).
[24] D.P. Maloney, J.M. Prausnitz, Solubilities of ethylene and other organic solutes in liquid, low density polyethylene in the region 124 to 300℃, AIChE 22 (1976) 74-82.
[25] D.D. Liu, J.M. Prausnitz, Solubilities of gases and volatile liquids in polyethylene and ethylene-vinylacetate copolymers in the region 125-225℃, Ind. Eng. Chem. Fundam. 15 (1976) 330-335.
[26] M. Roth, J. Novak, Thermodynamics of poly(dimethylsiloxane)-alkane systems by gas-liquid chromatography, Macromolecules 19 (1986) 364-369.
[27] L.I. Stiel, D.F. Harnish, “Solubility of gases and liquids in molten polystyrene”, Allied Chemical Corporation Specialty Chemicals Division Buffalo, New York, AICHE J. 22 (1976) 117-122.
[28] S. Bithas, G.M. Kontogeorgis, N. Kalospiros, A. Fredenslund, D.P. Tassios, Correlation and prediction of Henry's constants for liquids and gases in five industrially important polymers using a CS-type correlation based on van derWaals equation of state, Fluid Phase Equilib. 113 (1995) 79-102.
[29] C. Zhong, H. Masuoka, Prediction of Henry's constants for polymer-containing systems using the SRK equation of state coupled with a new modified UNIFAC model, Fluid Phase Equilib. 126 (1996) 1-12.