Issue
Korean Journal of Chemical Engineering,
Vol.26, No.6, 1733-1747, 2009
Modeling of aqueous electrolyte solutions based on perturbed-chain statistical associating fluid theory incorporated with primitive mean spherical approximation
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.
[References]
  1. Lee LL, Molecular thermodynamics of nonideal fluids, Butterworth Publishers, Stonehan, MA, 1988
  2. Sandler SI, Models for thermodynamics and phase equilibria calculations, Marcel Dekker, New York, 1994
  3. Lee LL, Molecular thermodynamics of electrolyte solutions, World Scientific Publishing Co., Hackensack, NJ, 2008
  4. Renon H, Fluid Phase Equilibria, 30, 181, 1986
  5. Loehe JR, Donohue MD, AIChE J., 43(1), 180, 1997
  6. Chen CC, Britt HI, Boston JF, Evans LB, AIChE J., 28, 588, 1982
  7. Chen CC, Evans LB, AIChE J., 32, 444, 1986
  8. Mock B, Evans LB, Chen CC, AIChE J., 32, 1655, 1986
  9. Rennotte J, Massillon H, Kalitventzeff B, Computers Chem. Eng., 13, 411, 1989
  10. Zhao ES, Yu M, Sauve RE, Khoshkbarchi MK, Fluid Phase Equilib., 173(2), 161, 2000
  11. Waisman E, Lebowitz JL, J. Chem. Phys., 52, 4307, 1970
  12. Blum L, Mol. Phys., 30, 1529, 1975
  13. Blum L, Høye JS, J. Phys. Chem., 81, 1311, 1977
  14. Jin G, Donohue MD, Ind. Eng. Chem. Res., 27, 1073, 1988
  15. Furst W, Renon H, AIChE J., 39, 335, 1993
  16. Wu JZ, Prausnitz JM, Ind. Eng. Chem. Res., 37(5), 1634, 1998
  17. Myers JA, Sandler SI, Wood RH, Ind. Eng. Chem. Res., 41(13), 3282, 2002
  18. Lin Y, Thomsen K, de Hemptinne JC, AIChE J., 53(4), 989, 2007
  19. Chapman WG, Gubbins KE, Jackson G, Radosz M, Ind. Eng. Chem. Res., 29, 1709, 1990
  20. Huang SH, Radosz M, Ind. Eng. Chem. Res., 29, 2284, 1990
  21. Liu ZP, Wang WC, Li YG, Fluid Phase Equilib., 227(2), 147, 2005
  22. Galindo A, Gil-Villegas A, Jackson G, Burgess AN, J. Phys. Chem. B, 103(46), 10272, 1999
  23. Tan SP, Adidharma H, Radosz M, Ind. Eng. Chem. Res., 44(12), 4442, 2005
  24. Ji XY, Tan SP, Adidharma H, Radosz M, Ind. Eng. Chem. Res., 44(19), 7584, 2005
  25. Tan SP, Ji XY, Adidharma H, Radosz M, J. Phys. Chem. B, 110(33), 16694, 2006
  26. Ji XY, Adidharma H, Ind. Eng. Chem. Res., 45(22), 7719, 2006
  27. Ji XY, Adidharma H, Ind. Eng. Chem. Res., 46(13), 4667, 2007
  28. Ji XY, Adidharma H, Chem. Eng. Sci., 63(1), 131, 2008
  29. Cameretti LF, Sadowski G, Mollerup JM, Ind. Eng. Chem. Res., 44(9), 3355, 2005
  30. Gross J, Sadowski G, Ind. Eng. Chem. Res., 40(4), 1244, 2001
  31. Held C, Cameretti CF, Sadowski G, Fluid Phase Equilibria, 270, 87, 2008
  32. Liu Y, Li ZB, Mi JG, Zhong CL, Ind. Eng. Chem. Res., 47(5), 1695, 2008
  33. Kim YS, Lee CS, Ind Eng. Chem. Res., 47, 5102, 2008
  34. Economou IG, Ind. Eng. Chem. Res., 41(5), 953, 2002
  35. Tumakaka F, Gross J, Sadowski G, Fluid Phase Equilib., 228, 89, 2005
  36. Israelachvili JN, Intermolecular and surface forces, Second ed., Academic Press. Inc., San Diego, CA, 1991
  37. Wertheim MS, J. Statist. Phys., 35, 35, 1984
  38. Rasaiah JC, Friedman HL, J. Chem. Phys., 48, 2742, 1968
  39. Ichiye T, Haymet ADJ, J. Chem. Phys., 93, 8954, 1990
  40. Jin G, Donohue MD, Ind. Eng. Chem. Res., 30, 240, 1991
  41. Robinson RA, Stokes RH, Electrolyte solutions, Butterworth Co. Ltd., 1968
  42. 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
  43. Ohtaki H, Yamatera H, Structure and dynamics of solutions, Elsevier Publishers, Amsterdam, The Netherlands, 1992
  44. Lee SH, Rasaiah JC, J. Phys. Chem., 100(4), 1420, 1996
  45. Koneshan S, Rasaiah JC, Lynden-Bell RM, Lee SH, J. Phys. Chem. B, 102(21), 4193, 1998
  46. Marcus Y, Ion solvation, John Wiley & Sons Ltd., New York, 1985
  47. Prausnitz JM, Lichtenthaler RN, de Azevedo EG, Molecular thermodynamics of fluid-phase equikibria, Prentice-Hall, Inc., Upper saddle River, NJ, 1999
  48. Boublik T, J. Chem. Phys., 53, 471, 1970
  49. Mansoori GA, Carnahan NF, Starling KE, Leland Jr. TW, J. Chem. Phys., 54, 1523, 1971
  50. Zaytsev ID, Aseyev GG, Properties of aqueous solutions of electrolytes, CRC Press, 1992
  51. Lobo VMM, Quaresma JL, Handbook of Electrolyte Solutions, Parts A and B, Elsevier, Amsterdam, 1989
  52. Hamer WJ, Wu YC, J. Phys. Chem. Ref. Data, 1, 1047, 1972
  53. Goldberg RN, J. Phys. Chem. Ref. Data, 10, 671, 1981
  54. Peiper JC, Pitzer KS, J. Chem. Thermodyn., 14, 613, 1982
  55. Roy RN, Gibbons JJ, Wood MD, Williams RW, J. Chem. Thermodyn., 15, 37, 1983
  56. Goldberg RN, Nuttall RL, J. Phys. Chem. Ref. Data, 7, 263, 1978
  57. Zhang HL, Han SJ, J. Chem. Eng. Data, 41(3), 516, 1996
  58. Zhang HL, Chen GH, Han SJ, J. Chem. Eng. Data, 42(3), 526, 1997
  59. Fabuss BM, Korosi A, Shamsul Huq AKM, J. Chem. Eng. Data, 11, 325, 1966
  60. Kumar A, J. Chem. Eng. Data, 34, 446, 1989
  61. Kumar A, J. Chem. Eng. Data, 34, 87, 1989
  62. Robinson RA, Lim CK, Trans. Fraraday Soc., 49, 1144, 1953
  63. Yao Y, Sun B, Song PS, Zhang Z, Wang RL, Chen JQ, Acta Chim. Sin, 50, 839, 1992
  64. Long G, Yao Y, Wang F, Wang R, Wuli Huaxue Xuebao, 15, 956, 1999
  65. Covington AK, Lilley TH, Robinson RA, J. Phys. Chem., 72, 2759, 1968
  66. Bezboruah CP, Covington AK, Bobinson RA, J. Chem. Thermodyn., 2, 431, 1970
  67. Wu YC, Rush RM, Scatchard G, J. Phys. Chem., 72, 4048, 1968
  68. Robinson RA, Bower VE, J. Res. Natl. Bur. Stand., Sect. A: Phys. Chem., 70, 313, 1966
  69. Robinson RA, Platford RF, Childs CW, J. Sol. Chem., 1, 167, 1972
  70. Padova J, Saad D, J. Sol. Chem., 6, 57, 1977
  71. Robinson RA, Covington AK, J. Res. Natl. Bur. Stand., Sect. A: Phys. Chem., 72, 239, 1966
  72. Robinson RA, Bower VE, J. Res. Natl. Bur. Stand., Sect. A: Phys. Chem., 70, 305, 1966
  73. Wu YC, Rush RM, Scatchard G, J. Phys. Chem. B, 73, 2047, 1969
  74. Deyhimi F, Sabzehzari M, Karimzadeh Z, Chem. Eng. Commun., 194(10-12), 1654, 2007
  75. Huston R, Butler JN, Anal. Chem., 41, 1695, 1969
  76. Lanier RD, J. Phys. Chem., 69, 3992, 1965
  77. Rard JA, Miller DG, J. Chem. Eng. Data, 32, 85, 1987
  78. Butler JN, Hsu PT, Synnott JC, J. Phys. Chem., 71, 910, 1967
  79. Zhang J, Gao SY, Xia SP, J. Chem. Eng. Data, 49, 444, 2004
  80. Linke WF, Solubilities of inorganic and metal-organic compounds, American Chemical Society, Washington, 1965
  81. Silcock HL, Solubilities of inorganic and organic compounds, Pergamon, Oxford, 1979