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Received March 16, 2009
Accepted June 22, 2009
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Modeling of aqueous electrolyte solutions based on perturbed-chain statistical associating fluid theory incorporated with primitive mean spherical approximation
Department of Chemical Engineering, College of Engineering, Kangwon National University, 192-1, Hyoja-2 dong, Chuncheon 200-701, Korea
kichang@kangwon.ac.kr
Korean Journal of Chemical Engineering, November 2009, 26(6), 1733-1747(15), 10.1007/s11814-009-0286-4
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Abstract
In this work an equation of state applicable to the system containing electrolytes has been developed by coupling the perturbed chain statistical associating fluid theory (PC-SAFT) with the primitive mean spherical approximation. The resulting electrolyte equation of state is characterized by 4 ion parameters for each of the cation and anion contained in aqueous solutions, and 4 ion specific parameters for each of six cations (Li+, Na+, K+, Rb+, Mg2+ and Ca2+) and six anions (Cl-, Br-, I-, HCO-3, NO-3 and SO^(2-)4) were estimated, based upon the individual ion approach, from the fitting of experimental densities and mean ionic activity coefficients of 26 aqueous single-salt solutions at 298.15 K and 1 bar. The present equation of state with the estimated individual ion parameters has been found to satisfactorily describe not only the densities and mean ionic activity coefficients, but also osmotic coefficients and water activities of single-salt aqueous solutions. Furthermore, the present model was extended to two-salt aqueous solutions, and it has been found that thermodynamic properties such as mentioned above, of two-salt solutions, can be well predicted with the present model, without any additional adjustable parameters.
Keywords
References
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Bezboruah CP, Covington AK, Bobinson RA, J. Chem. Thermodyn., 2, 431 (1970)
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Robinson RA, Bower VE, J. Res. Natl. Bur. Stand., Sect. A: Phys. Chem., 70, 313 (1966)
Robinson RA, Platford RF, Childs CW, J. Sol. Chem., 1, 167 (1972)
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Robinson RA, Covington AK, J. Res. Natl. Bur. Stand., Sect. A: Phys. Chem., 72, 239 (1966)
Robinson RA, Bower VE, J. Res. Natl. Bur. Stand., Sect. A: Phys. Chem., 70, 305 (1966)
Wu YC, Rush RM, Scatchard G, J. Phys. Chem. B, 73, 2047 (1969)
Deyhimi F, Sabzehzari M, Karimzadeh Z, Chem. Eng. Commun., 194(10-12), 1654 (2007)
Huston R, Butler JN, Anal. Chem., 41, 1695 (1969)
Lanier RD, J. Phys. Chem., 69, 3992 (1965)
Rard JA, Miller DG, J. Chem. Eng. Data, 32, 85 (1987)
Butler JN, Hsu PT, Synnott JC, J. Phys. Chem., 71, 910 (1967)
Zhang J, Gao SY, Xia SP, J. Chem. Eng. Data, 49, 444 (2004)
Linke WF, Solubilities of inorganic and metal-organic compounds, American Chemical Society, Washington (1965)
Silcock HL, Solubilities of inorganic and organic compounds, Pergamon, Oxford (1979)
Sandler SI, Models for thermodynamics and phase equilibria calculations, Marcel Dekker, New York (1994)
Lee LL, Molecular thermodynamics of electrolyte solutions, World Scientific Publishing Co., Hackensack, NJ (2008)
Renon H, Fluid Phase Equilibria, 30, 181 (1986)
Loehe JR, Donohue MD, AIChE J., 43(1), 180 (1997)
Chen CC, Britt HI, Boston JF, Evans LB, AIChE J., 28, 588 (1982)
Chen CC, Evans LB, AIChE J., 32, 444 (1986)
Mock B, Evans LB, Chen CC, AIChE J., 32, 1655 (1986)
Rennotte J, Massillon H, Kalitventzeff B, Computers Chem. Eng., 13, 411 (1989)
Zhao ES, Yu M, Sauve RE, Khoshkbarchi MK, Fluid Phase Equilib., 173(2), 161 (2000)
Waisman E, Lebowitz JL, J. Chem. Phys., 52, 4307 (1970)
Blum L, Mol. Phys., 30, 1529 (1975)
Blum L, Høye JS, J. Phys. Chem., 81, 1311 (1977)
Jin G, Donohue MD, Ind. Eng. Chem. Res., 27, 1073 (1988)
Furst W, Renon H, AIChE J., 39, 335 (1993)
Wu JZ, Prausnitz JM, Ind. Eng. Chem. Res., 37(5), 1634 (1998)
Myers JA, Sandler SI, Wood RH, Ind. Eng. Chem. Res., 41(13), 3282 (2002)
Lin Y, Thomsen K, de Hemptinne JC, AIChE J., 53(4), 989 (2007)
Chapman WG, Gubbins KE, Jackson G, Radosz M, Ind. Eng. Chem. Res., 29, 1709 (1990)
Huang SH, Radosz M, Ind. Eng. Chem. Res., 29, 2284 (1990)
Liu ZP, Wang WC, Li YG, Fluid Phase Equilib., 227(2), 147 (2005)
Galindo A, Gil-Villegas A, Jackson G, Burgess AN, J. Phys. Chem. B, 103(46), 10272 (1999)
Tan SP, Adidharma H, Radosz M, Ind. Eng. Chem. Res., 44(12), 4442 (2005)
Ji XY, Tan SP, Adidharma H, Radosz M, Ind. Eng. Chem. Res., 44(19), 7584 (2005)
Tan SP, Ji XY, Adidharma H, Radosz M, J. Phys. Chem. B, 110(33), 16694 (2006)
Ji XY, Adidharma H, Ind. Eng. Chem. Res., 45(22), 7719 (2006)
Ji XY, Adidharma H, Ind. Eng. Chem. Res., 46(13), 4667 (2007)
Ji XY, Adidharma H, Chem. Eng. Sci., 63(1), 131 (2008)
Cameretti LF, Sadowski G, Mollerup JM, Ind. Eng. Chem. Res., 44(9), 3355 (2005)
Gross J, Sadowski G, Ind. Eng. Chem. Res., 40(4), 1244 (2001)
Held C, Cameretti CF, Sadowski G, Fluid Phase Equilibria, 270, 87 (2008)
Liu Y, Li ZB, Mi JG, Zhong CL, Ind. Eng. Chem. Res., 47(5), 1695 (2008)
Kim YS, Lee CS, Ind Eng. Chem. Res., 47, 5102 (2008)
Economou IG, Ind. Eng. Chem. Res., 41(5), 953 (2002)
Tumakaka F, Gross J, Sadowski G, Fluid Phase Equilib., 228, 89 (2005)
Israelachvili JN, Intermolecular and surface forces, Second ed., Academic Press. Inc., San Diego, CA (1991)
Wertheim MS, J. Statist. Phys., 35, 35 (1984)
Rasaiah JC, Friedman HL, J. Chem. Phys., 48, 2742 (1968)
Ichiye T, Haymet ADJ, J. Chem. Phys., 93, 8954 (1990)
Jin G, Donohue MD, Ind. Eng. Chem. Res., 30, 240 (1991)
Robinson RA, Stokes RH, Electrolyte solutions, Butterworth Co. Ltd. (1968)
Harvey AH, Thermodynamic properties of water: Tabulation from the IAPWS formulation 1995 for the thermodynamic properties of ordinary water substance for general and scientific use, NISTIR 5078, Natl. Inst. Stand. Technol., Boulder, CO, (1998)
Ohtaki H, Yamatera H, Structure and dynamics of solutions, Elsevier Publishers, Amsterdam, The Netherlands (1992)
Lee SH, Rasaiah JC, J. Phys. Chem., 100(4), 1420 (1996)
Koneshan S, Rasaiah JC, Lynden-Bell RM, Lee SH, J. Phys. Chem. B, 102(21), 4193 (1998)
Marcus Y, Ion solvation, John Wiley & Sons Ltd., New York (1985)
Prausnitz JM, Lichtenthaler RN, de Azevedo EG, Molecular thermodynamics of fluid-phase equikibria, Prentice-Hall, Inc., Upper saddle River, NJ (1999)
Boublik T, J. Chem. Phys., 53, 471 (1970)
Mansoori GA, Carnahan NF, Starling KE, Leland Jr. TW, J. Chem. Phys., 54, 1523 (1971)
Zaytsev ID, Aseyev GG, Properties of aqueous solutions of electrolytes, CRC Press (1992)
Lobo VMM, Quaresma JL, Handbook of Electrolyte Solutions, Parts A and B, Elsevier, Amsterdam (1989)
Hamer WJ, Wu YC, J. Phys. Chem. Ref. Data, 1, 1047 (1972)
Goldberg RN, J. Phys. Chem. Ref. Data, 10, 671 (1981)
Peiper JC, Pitzer KS, J. Chem. Thermodyn., 14, 613 (1982)
Roy RN, Gibbons JJ, Wood MD, Williams RW, J. Chem. Thermodyn., 15, 37 (1983)
Goldberg RN, Nuttall RL, J. Phys. Chem. Ref. Data, 7, 263 (1978)
Zhang HL, Han SJ, J. Chem. Eng. Data, 41(3), 516 (1996)
Zhang HL, Chen GH, Han SJ, J. Chem. Eng. Data, 42(3), 526 (1997)
Fabuss BM, Korosi A, Shamsul Huq AKM, J. Chem. Eng. Data, 11, 325 (1966)
Kumar A, J. Chem. Eng. Data, 34, 446 (1989)
Kumar A, J. Chem. Eng. Data, 34, 87 (1989)
Robinson RA, Lim CK, Trans. Fraraday Soc., 49, 1144 (1953)
Yao Y, Sun B, Song PS, Zhang Z, Wang RL, Chen JQ, Acta Chim. Sin, 50, 839 (1992)
Long G, Yao Y, Wang F, Wang R, Wuli Huaxue Xuebao, 15, 956 (1999)
Covington AK, Lilley TH, Robinson RA, J. Phys. Chem., 72, 2759 (1968)
Bezboruah CP, Covington AK, Bobinson RA, J. Chem. Thermodyn., 2, 431 (1970)
Wu YC, Rush RM, Scatchard G, J. Phys. Chem., 72, 4048 (1968)
Robinson RA, Bower VE, J. Res. Natl. Bur. Stand., Sect. A: Phys. Chem., 70, 313 (1966)
Robinson RA, Platford RF, Childs CW, J. Sol. Chem., 1, 167 (1972)
Padova J, Saad D, J. Sol. Chem., 6, 57 (1977)
Robinson RA, Covington AK, J. Res. Natl. Bur. Stand., Sect. A: Phys. Chem., 72, 239 (1966)
Robinson RA, Bower VE, J. Res. Natl. Bur. Stand., Sect. A: Phys. Chem., 70, 305 (1966)
Wu YC, Rush RM, Scatchard G, J. Phys. Chem. B, 73, 2047 (1969)
Deyhimi F, Sabzehzari M, Karimzadeh Z, Chem. Eng. Commun., 194(10-12), 1654 (2007)
Huston R, Butler JN, Anal. Chem., 41, 1695 (1969)
Lanier RD, J. Phys. Chem., 69, 3992 (1965)
Rard JA, Miller DG, J. Chem. Eng. Data, 32, 85 (1987)
Butler JN, Hsu PT, Synnott JC, J. Phys. Chem., 71, 910 (1967)
Zhang J, Gao SY, Xia SP, J. Chem. Eng. Data, 49, 444 (2004)
Linke WF, Solubilities of inorganic and metal-organic compounds, American Chemical Society, Washington (1965)
Silcock HL, Solubilities of inorganic and organic compounds, Pergamon, Oxford (1979)
