Implementation of electrolyte CPA EoS to model solubility of CO2 and CO2 + H2S mixtures in aqueous MDEA solutions

doi:10.1016/j.cjche.2019.01.007

摘要/Abstract

摘要： The electrolyte version of SRK plus association equation of state (eSRK-CPA EoS) was employed to correlate CO₂ solubility in MDEA aqueous solutions. The applied model comprises the classic form of CPA EoS including SRK EoS plus Wertheim association term in addition to MSA theory and Born terms so that the two last terms are responsible for the long-range interactions. A reaction-containing bubble pressure computation technique comprising two nested loops was utilized to model the systems. The internal loop, calculates the liquid phase concentrations via reaction, mass and charge balance equation solving, whereas, the vapor phase concentrations will be obtained in the external one. 470 experimental data were used to correlate binary subsystems and the H₂O + MDEA + CO₂ ternary system. Since, there not exist any binary VLE data for MDEA + CO₂ subsystem, two fitting scenarios were applied. At the first scenario, the binary interaction parameter was assumed equal to zero, while, in second approach the parameter was obtained through ternary system correlation. Both scenarios show very good accuracy in that the Absolute Average Deviation percentages (AAD) obtained were 19.12% and 18.85%, respectively. Also, to show the efficiency of the used model, a comparison between our results and those of the best-known models was made. Finally, having model parameters for H₂S solubility from our previous work[A. Afsharpour, Petroleum Science and Technology 35 (3) (2017) 292-298], simultaneous solubility of CO₂ + H₂S mixtures in MDEA solutions was predicted using the eSRK-CPA EoS with no new optimizable parameters. As the results show, the applied model has a good performance for correlation and prediction of acid gas solubility in a wide range of pressures, temperatures, acid gas loadings, and MDEA concentrations.

关键词: Acid gas solubility, MDEA, Thermodynamic modeling, Phase equilibria, CPA EoS, Prediction

Abstract: The electrolyte version of SRK plus association equation of state (eSRK-CPA EoS) was employed to correlate CO₂ solubility in MDEA aqueous solutions. The applied model comprises the classic form of CPA EoS including SRK EoS plus Wertheim association term in addition to MSA theory and Born terms so that the two last terms are responsible for the long-range interactions. A reaction-containing bubble pressure computation technique comprising two nested loops was utilized to model the systems. The internal loop, calculates the liquid phase concentrations via reaction, mass and charge balance equation solving, whereas, the vapor phase concentrations will be obtained in the external one. 470 experimental data were used to correlate binary subsystems and the H₂O + MDEA + CO₂ ternary system. Since, there not exist any binary VLE data for MDEA + CO₂ subsystem, two fitting scenarios were applied. At the first scenario, the binary interaction parameter was assumed equal to zero, while, in second approach the parameter was obtained through ternary system correlation. Both scenarios show very good accuracy in that the Absolute Average Deviation percentages (AAD) obtained were 19.12% and 18.85%, respectively. Also, to show the efficiency of the used model, a comparison between our results and those of the best-known models was made. Finally, having model parameters for H₂S solubility from our previous work[A. Afsharpour, Petroleum Science and Technology 35 (3) (2017) 292-298], simultaneous solubility of CO₂ + H₂S mixtures in MDEA solutions was predicted using the eSRK-CPA EoS with no new optimizable parameters. As the results show, the applied model has a good performance for correlation and prediction of acid gas solubility in a wide range of pressures, temperatures, acid gas loadings, and MDEA concentrations.

Key words: Acid gas solubility, MDEA, Thermodynamic modeling, Phase equilibria, CPA EoS, Prediction

Alireza Afsharpour, Ali Haghtalab. Implementation of electrolyte CPA EoS to model solubility of CO₂ and CO₂ + H₂S mixtures in aqueous MDEA solutions[J]. 中国化学工程学报, 2019, 27(8): 1912-1920.

Alireza Afsharpour, Ali Haghtalab. Implementation of electrolyte CPA EoS to model solubility of CO₂ and CO₂ + H₂S mixtures in aqueous MDEA solutions[J]. Chinese Journal of Chemical Engineering, 2019, 27(8): 1912-1920.

参考文献

[1] A.T. Zoghi, F. Feyzi, M.R. Dehghani, Modeling CO₂ solubility in aqueous Nmethyldiethanolamine solution by electrolyte modified Peng-Robinson plus association equation of state, Ind. Eng. Chem. Res. 51(2012) 9875-9885.
[2] A. Afsharpour, A. Haghtalab, Modeling of CO₂ solubility in aqueous Nmethyldiethanolamine solution using electrolyte modified HKM plus association equation of state, Fluid Phase Equilib. 433(2017) 149-158.
[3] G.M. Kontogeorgis, G.K. Folas, Thermodynamic Models for Industrial Applications:From Classical and Advanced Mixing Rules to Association Theories, John Wiley & Sons, 2009.
[4] A. Najafloo, F. Feyzi, A.T. Zoghi, Modeling solubility of CO₂ in aqueous MDEA solution using electrolyte SAFT-HR EoS, J. Taiwan Inst. Chem. Eng. 58(2016) 381-390.
[5] H. Pahlavanzadeh, S. Fakouri Baygi, Modeling CO₂ solubility in aqueous methyldiethanolamine solutions by perturbed chain-SAFT equation of state, J. Chem. Thermodyn. 59(2013) 214-221.
[6] S. Fakouri Baygi, H. Pahlavanzadeh, Application of the perturbed chain-SAFT equation of state for modeling CO₂ solubility in aqueous monoethanolamine solutions, Chem. Eng. Res. Des. 93(2015) 789-799.
[7] A. Najafloo, S. Zarei, Modeling solubility of CO₂ in aqueous monoethanolamine (MEA) solution using SAFT-HR equation of state, Fluid Phase Equilib. 456(2018) 25-32.
[8] J.K. Button, K.E. Gubbins, SAFT prediction of vapour-liquid equilibria of mixtures containing carbon dioxide and aqueous monoethanolamine or diethanolamine, Fluid Phase Equilib. 158-160(1999) 175-181.
[9] K. Nasrifar, A.H. Tafazzol, Vapor liquid equilibria of acid gas aqueous ethanolamine solutions using the PC-SAFT equation of state, Ind. Eng. Chem. Res. 49(2010) 7620-7630.
[10] G.M. Kontogeorgis, E.C. Voutsas, I.V. Yakoumis, D.P. Tassios, An equation of state for associating fluids, Ind. Eng. Chem. Res. 35(1996) 4310-4318.
[11] A. Afsharpour, Modeling of H₂S solubility in aqueous MDEA solution using electrolyte SRK plus association equation of state, Pet. Sci. Technol. 35(2017) 292-298.
[12] A.T. Zoghi, F. Feyzi, Equilibrium solubility of carbon dioxide in aqueous 2-((2-aminoethyl)amino)ethanol and N-methyldiethanolamine solution and modeling by electrolyte mPR-CPA EoS, J. Chem. Thermodyn. 67(2013) 153-162.
[13] A. Afsharpour, A. Afsharpour, M. Mohammadi-Khanaposhtani, Correlation of H₂S solubility in aqueous MDEA solutions using electrolyte-modified Peng-Robinson plus association equation of state, Pet. Sci. Technol. 35(2017) 299-305.
[14] C.X. Li, W. Fürst, Representation of CO₂ and H₂S solubility in aqueous MDEA solutions using an electrolyte equation of state, Chem. Eng. Sci. 55(2000) 2975-2988.
[15] R.H. Weiland, T. Chakravarty, A.E. Mather, Solubility of carbon dioxide and hydrogen sulfide in aqueous alkanolamines, Ind. Eng. Chem. Res. 32(1993) 1419-1430.
[16] B. Lemoine, Y.G. Li, R. Cadours, C. Bouallou, D. Richon, Partial vapor pressure of CO₂ and H₂S over aqueous methyldiethanolamine solutions, Fluid Phase Equilib. 172(2000) 261-277.
[17] P.J.G. Huttenhuis, N.J. Agrawal, E. Solbraa, G.F. Versteeg, The solubility of carbon dioxide in aqueous N-methyldiethanolamine solutions, Fluid Phase Equilib. 264(2008) 99-112.
[18] M.K. Park, O.C. Sandall, Solubility of carbon dioxide and nitrous oxide in 50 mass methyldiethanolamine, J. Chem. Eng. Data 46(2001) 166-168.
[19] R. Sidi-Boumedine, S. Horstmann, K. Fischer, E. Provost, W. Fürst, J. Gmehling, Experimental determination of carbon dioxide solubility data in aqueous alkanolamine solutions, Fluid Phase Equilib. 218(2004) 85-94.
[20] S. Ma'mun, R. Nilsen, H.F. Svendsen, O. Juliussen, Solubility of carbon dioxide in 30 mass% Monoethanolamine and 50 mass% methyldiethanolamine solutions, J. Chem. Eng. Data 50(2005) 630-634.
[21] D.M. Austgen, G.T. Rochelle, C.C. Chen, Model of vapor-liquid equilibria for aqueous acid gas-alkanolamine systems. 2. Representation of hydrogen sulfide and carbon dioxide solubility in aqueous MDEA and carbon dioxide solubility in aqueous mixtures of MDEA with MEA or DEA, Ind. Eng. Chem. Res. 30(1991) 543-555.
[22] G. Kuranov, B. Rumpf, N.A. Smirnova, G. Maurer, Solubility of single gases carbon dioxide and hydrogen sulfide in aqueous solutions of Nmethyldiethanolamine in the temperature range 313413 K at pressures up to 5 MPa, Ind. Eng. Chem. Res. 35(1996) 1959-1966.
[23] S.-W. Rho, K.-P. Yoo, J.S. Lee, S.C. Nam, J.E. Son, B.-M. Min, Solubility of CO₂ in aqueous methyldiethanolamine solutions, J. Chem. Eng. Data 42(1997) 1161-1164.
[24] Á.P.-S. Kamps, A. Balaban, M. Jödecke, G. Kuranov, N.A. Smirnova, G. Maurer, Solubility of single gases carbon dioxide and hydrogen sulfide in aqueous solutions of N-Methyldiethanolamine at temperatures from 313 to 393 K and pressures up to 7.6 MPa:New experimental data and model extension, Ind. Eng. Chem. Res. 40(2001) 696-706.
[25] W.J. Rogers, J.A. Bullin, R.R. Davison, FTIR measurements of acid-gas-methyldiethanolamine systems, AIChE J. 44(1998) 2423-2430.
[26] R.J. MacGregor, A.E. Mather, Equilibrium solubility of H₂S and CO₂ and their mixtures in a mixed solvent, Can. J. Chem. Eng. 69(1991) 1357-1366.
[27] I. Tsivintzelis, G.M. Kontogeorgis, M.L. Michelsen, E.H. Stenby, Modeling phase equilibria for acid gas mixtures using the CPA equation of state. Part II:binary mixtures with CO₂, Fluid Phase Equilib. 306(2011) 38-56.
[28] A.S. Avlund, G.M. Kontogeorgis, M.L. Michelsen, Modeling systems containing alkanolamines with the CPA equation of state, Ind. Eng. Chem. Res. 47(2008) 7441-7446.
[29] I. Tsivintzelis, G.M. Kontogeorgis, M.L. Michelsen, E.H. Stenby, Modeling phase equilibria for acid gas mixtures using the CPA equation of state. I. Mixtures with H₂S, AIChE J. 56(2010) 2965-2982.
[30] J.P. Jakobsen, J. Krane, H.F. Svendsen, Liquid-phase composition determination in CO₂ H₂O Alkanolamine systems:An NMR study, Ind. Eng. Chem. Res. 44(2005) 9894-9903.
[31] P.J.G. Huttenhuis, N.J. Agrawal, J.A. Hogendoorn, G.F. Versteeg, Gas solubility of H₂S and CO₂ in aqueous solutions of N-methyldiethanolamine, Pet. Sci. Eng. 55(2007) 122-134.
[32] P.W.J. Derks, J.A. Hogendoorn, G.F. Versteeg, Experimental and theoretical study of the solubility of carbon dioxide in aqueous blends of piperazine and N-methyldiethanolamine, J. Chem. Thermodyn. 42(2010) 151-163.
[33] R.S.H. Huang, H.-J. Ng, Solubility of H₂S and CO₂ in Alkanolamines; GPA Research Report RR-155, Gas Processors Association, Tulsa, OK, 1998.

Implementation of electrolyte CPA EoS to model solubility of CO₂ and CO₂ + H₂S mixtures in aqueous MDEA solutions

Implementation of electrolyte CPA EoS to model solubility of CO₂ and CO₂ + H₂S mixtures in aqueous MDEA solutions

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