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Volumn 45, Issue 12, 2006, Pages 4345-4354

Inclusion of ionic hydration and association in the MSA-NRTL model for a description of the thermodynamic properties of aqueous ionic solutions: Application to solutions of associating acids

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROLYTES; MATHEMATICAL MODELS; NUMERICAL ANALYSIS; SOLUTIONS; THERMODYNAMIC PROPERTIES;

EID: 33745664820     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie051312j     Document Type: Article
Times cited : (32)

References (49)
  • 1
    • 0033216219 scopus 로고    scopus 로고
    • Successfully simulate electrolyte systems
    • Liu, Y.; Watanisiri, S. Successfully Simulate Electrolyte Systems. Chem. Eng. Prog. 1999, October, 25.
    • (1999) Chem. Eng. Prog. , vol.OCTOBER , pp. 25
    • Liu, Y.1    Watanisiri, S.2
  • 2
    • 0000899447 scopus 로고
    • Die rolle des osmotischen druckes in der analogie zwischen lösungen und gasen
    • van't Hoff, J. H. Die Rolle des osmotischen Druckes in der Analogie zwischen Lösungen und Gasen. Z. Phys. Chem. 1887, 1, 481.
    • (1887) Z. Phys. Chem. , vol.1 , pp. 481
    • Van't Hoff, J.H.1
  • 3
    • 23544458810 scopus 로고
    • The statistical thermodynamics of multicomponent systems
    • McMillan, W. G.; Mayer, J. E. The Statistical Thermodynamics of Multicomponent Systems. J. Chem. Phys. 1945, 13, 276.
    • (1945) J. Chem. Phys. , vol.13 , pp. 276
    • McMillan, W.G.1    Mayer, J.E.2
  • 4
    • 33847088999 scopus 로고
    • Mean spherical model for asymmetric electrolytes, 2. Thermodynamic properties and the pair correlation function
    • Blum, L.; Høye, J. S. Mean Spherical Model for Asymmetric Electrolytes, 2. Thermodynamic Properties and the Pair Correlation Function. J. Phys. Chem. 1977, 81, 1311.
    • (1977) J. Phys. Chem. , vol.81 , pp. 1311
    • Blum, L.1    Høye, J.S.2
  • 5
    • 0001117001 scopus 로고
    • Simple electrolytes in the mean spherical approximation. 2. Study of a refined model
    • Triolo, R.; Blum, L.; Floriano, M. A. Simple Electrolytes in the Mean Spherical Approximation. 2. Study of a Refined Model. J. Phys. Chem. 1978, 82, 1368.
    • (1978) J. Phys. Chem. , vol.82 , pp. 1368
    • Triolo, R.1    Blum, L.2    Floriano, M.A.3
  • 6
    • 0001200251 scopus 로고    scopus 로고
    • Real ionic solutions in the mean spherical approximation. 1. Simple salts in the primitive model
    • Simonin, J. P.; Blum, L.; Turq, P. Real Ionic Solutions in the Mean Spherical Approximation. 1. Simple Salts in the Primitive Model. J. Phys. Chem. 1996, 100, 7704.
    • (1996) J. Phys. Chem. , vol.100 , pp. 7704
    • Simonin, J.P.1    Blum, L.2    Turq, P.3
  • 7
    • 0000900350 scopus 로고    scopus 로고
    • Real ionic solutions in the mean spherical approximation. 2. Pure strong electrolytes up to very high concentrations, and mixtures, in the primitive model
    • Simonin, J. P. Real Ionic Solutions in the Mean Spherical Approximation. 2. Pure Strong Electrolytes up to Very High Concentrations, and Mixtures, in the Primitive Model. J. Phys. Chem. 1997, 101, 4313.
    • (1997) J. Phys. Chem. , vol.101 , pp. 4313
    • Simonin, J.P.1
  • 8
    • 33947086860 scopus 로고
    • Thermodynamics of electrolytes. II. Activity and osmotic coefficients for strong electrolytes with one or both ions univalent
    • Pitzer, K. S.; Mayorga, G. Thermodynamics of Electrolytes. II. Activity and Osmotic Coefficients for Strong Electrolytes with One or Both Ions Univalent. J. Phys. Chem. 1973, 77, 2300.
    • (1973) J. Phys. Chem. , vol.77 , pp. 2300
    • Pitzer, K.S.1    Mayorga, G.2
  • 9
    • 0020152867 scopus 로고
    • Local composition model for excess gibbs energy of electrolyte systems
    • Chen, C. C.; Britt, H. I.; Boston, J. F.; Evans, L. B. Local Composition Model for Excess Gibbs Energy of Electrolyte Systems. AIChE J. 1982, 28, 588.
    • (1982) AIChE J. , vol.28 , pp. 588
    • Chen, C.C.1    Britt, H.I.2    Boston, J.F.3    Evans, L.B.4
  • 10
    • 0022678844 scopus 로고
    • A local composition model for the excess gibbs energy of aqueous electrolyte systems
    • Chen, C. C.; Evans, L. B. A Local Composition Model for the Excess Gibbs Energy of Aqueous Electrolyte Systems. AIChE J. 1986, 32, 444.
    • (1986) AIChE J. , vol.32 , pp. 444
    • Chen, C.C.1    Evans, L.B.2
  • 11
    • 0029323549 scopus 로고
    • Thermodynamic modeling of concentrated aqueous electrolyte and nonelectrolyte solutions
    • Kolker, A.; de Pablo, J. J. Thermodynamic Modeling of Concentrated Aqueous Electrolyte and Nonelectrolyte Solutions. AIChE J. 1995, 41, 1563.
    • (1995) AIChE J. , vol.41 , pp. 1563
    • Kolker, A.1    De Pablo, J.J.2
  • 12
    • 0032173254 scopus 로고    scopus 로고
    • Representation of nonideality in concentrated electrolyte solutions using the electrolyte NRTL model with concentration-dependent parameters
    • Abovsky, V.; Liu, Y.; Watanasiri, S. Representation of Nonideality in Concentrated Electrolyte Solutions using the Electrolyte NRTL model with Concentration-Dependent Parameters. Fluid Phase Equilib. 1998, 150-151, 277.
    • (1998) Fluid Phase Equilib. , vol.150-151 , pp. 277
    • Abovsky, V.1    Liu, Y.2    Watanasiri, S.3
  • 13
    • 0036386384 scopus 로고    scopus 로고
    • MSA-NRTL model for the description of the thermodynamic properties of electrolyte solutions
    • Papaiconomou, N.; Simonin, J. P.; Bernard, O.; Kunz, W. MSA-NRTL Model for the Description of the Thermodynamic Properties of Electrolyte Solutions. Phys. Chem. Chem. Phys. 2002, 4, 4435.
    • (2002) Phys. Chem. Chem. Phys. , vol.4 , pp. 4435
    • Papaiconomou, N.1    Simonin, J.P.2    Bernard, O.3    Kunz, W.4
  • 15
    • 0035899736 scopus 로고    scopus 로고
    • Properties of water solutions of electrolytes and nonelectrolytes
    • Zavitsas, A. A. Properties of Water Solutions of Electrolytes and Nonelectrolytes. J. Phys. Chem. B 2001, 105, 7805.
    • (2001) J. Phys. Chem. B , vol.105 , pp. 7805
    • Zavitsas, A.A.1
  • 16
    • 8344275198 scopus 로고    scopus 로고
    • Ions in water: The microscopic structure of a concentrated HCl solution
    • Botti, A.; Bruni, F.; Imberti, S.; Ricci, M. A.; Soper, A. K. Ions in Water: The Microscopic Structure of a Concentrated HCl Solution. J. Chem. Phys. 2004, 121, 7840.
    • (2004) J. Chem. Phys. , vol.121 , pp. 7840
    • Botti, A.1    Bruni, F.2    Imberti, S.3    Ricci, M.A.4    Soper, A.K.5
  • 20
    • 0000387156 scopus 로고    scopus 로고
    • A first principles molecular dynamics simulation of the hydrated magnesium ion
    • Lightstone, F. C.; Schwegler, E.; Hood, R. Q.; Gygi, F.; Galli, G. A First Principles Molecular Dynamics Simulation of the Hydrated Magnesium Ion, Chem. Phys. Lett. 2001, 343, 549.
    • (2001) Chem. Phys. Lett. , vol.343 , pp. 549
    • Lightstone, F.C.1    Schwegler, E.2    Hood, R.Q.3    Gygi, F.4    Galli, G.5
  • 21
    • 0037423033 scopus 로고    scopus 로고
    • Car-parrinello molecular dynamics simulation of the calcium ion in liquid water
    • Naor, M. N.; van Nostrand, K.; Dellago, C. Car-Parrinello Molecular Dynamics Simulation of the Calcium Ion in Liquid Water. Chem. Phys. Lett. 2003, 369, 159.
    • (2003) Chem. Phys. Lett. , vol.369 , pp. 159
    • Naor, M.N.1    Van Nostrand, K.2    Dellago, C.3
  • 22
    • 34548059740 scopus 로고    scopus 로고
    • Dependence of ion hydration on the sign of the ion's charge
    • Grossfield, A. Dependence of Ion Hydration on the Sign of the Ion's Charge. J. Chem. Phys. 2005, 122, 024506.
    • (2005) J. Chem. Phys. , vol.122 , pp. 024506
    • Grossfield, A.1
  • 23
    • 0142025560 scopus 로고
    • Structure and dynamics of hydrated ions
    • Ohtaki, H.; Radnai, T. Structure and Dynamics of Hydrated Ions. Chem. Rev. 1993, 93, 1157.
    • (1993) Chem. Rev. , vol.93 , pp. 1157
    • Ohtaki, H.1    Radnai, T.2
  • 24
    • 0038540200 scopus 로고    scopus 로고
    • Thermodynamic dissociation constant of the bisulfate ion from raman and ion interaction modeling studies of aqueous sulfuric acid at low temperature
    • Knopf, D. A.; Luo, B. P.; Krieger, U. K.; Koop, T. Thermodynamic Dissociation Constant of the Bisulfate Ion from Raman and Ion Interaction Modeling Studies of Aqueous Sulfuric Acid at Low Temperature. J. Phys. Chem. A 2003, 107, 4322.
    • (2003) J. Phys. Chem. A , vol.107 , pp. 4322
    • Knopf, D.A.1    Luo, B.P.2    Krieger, U.K.3    Koop, T.4
  • 27
    • 33745659082 scopus 로고    scopus 로고
    • Moisy, P. Unpublished results, 2005
    • Moisy, P. Unpublished results, 2005.
  • 28
    • 0032779944 scopus 로고    scopus 로고
    • Use of hydration and dissociation chemistries with the electrolyte-NRTL model
    • Chen, C. C.; Matjias, P. M.; Orbey, H. Use of Hydration and Dissociation Chemistries with the Electrolyte-NRTL Model. AIChE J. 1999, 45, 1576.
    • (1999) AIChE J. , vol.45 , pp. 1576
    • Chen, C.C.1    Matjias, P.M.2    Orbey, H.3
  • 29
    • 0030151824 scopus 로고    scopus 로고
    • Prediction of activity coefficients of electrolytes in aqueous solutions at high temperatures
    • Lu, X.; Zhang, L.; Wang, Y.; Shi, J.; Maurer, G. Prediction of Activity Coefficients of Electrolytes in Aqueous Solutions at High Temperatures. Ind. Eng. Chem. Res. 1996, 35, 1777.
    • (1996) Ind. Eng. Chem. Res. , vol.35 , pp. 1777
    • Lu, X.1    Zhang, L.2    Wang, Y.3    Shi, J.4    Maurer, G.5
  • 30
    • 84984084157 scopus 로고
    • Local composition in thermodynamic excess functions for liquid mixtures
    • Renon, H.; Prausnitz, J. M. Local Composition in Thermodynamic Excess Functions for Liquid Mixtures. AIChE J. 1968, 14, 135.
    • (1968) AIChE J. , vol.14 , pp. 135
    • Renon, H.1    Prausnitz, J.M.2
  • 31
    • 84981811217 scopus 로고
    • Derivation of the three-parameter wilson equation for the excess gibbs energy of liquid mixtures
    • Renon, H.; Prausnitz, J. M. Derivation of the Three-Parameter Wilson Equation for the Excess Gibbs Energy of Liquid Mixtures. AIChE J. 1969, 15, 785.
    • (1969) AIChE J. , vol.15 , pp. 785
    • Renon, H.1    Prausnitz, J.M.2
  • 32
    • 0004025391 scopus 로고
    • Clarendon Press: Oxford, U.K.
    • Guggenheim, E. A. Mixtures; Clarendon Press: Oxford, U.K., 1952.
    • (1952) Mixtures
    • Guggenheim, E.A.1
  • 35
    • 84949329751 scopus 로고
    • Osmotic coefficients and mean activity coefficients of uni-univalent electrolytes in water at 25°C
    • Hamer, W. J.; Wu, Y. C. Osmotic Coefficients and Mean Activity Coefficients of Uni-univalent Electrolytes in Water at 25°C. J. Phys. Chem. Ref. Data 1972, 1, 1047.
    • (1972) J. Phys. Chem. Ref. Data , vol.1 , pp. 1047
    • Hamer, W.J.1    Wu, Y.C.2
  • 38
    • 0001283690 scopus 로고
    • The structure of a highly concentrated aqueous solution of lithium chloride
    • Copestake, A. P.; Neilson, G. W.; Enderby, J. E. The Structure of a Highly Concentrated Aqueous Solution of Lithium Chloride. J. Phys. C: Solid State Phys. 1985, 18, 4211.
    • (1985) J. Phys. C: Solid State Phys. , vol.18 , pp. 4211
    • Copestake, A.P.1    Neilson, G.W.2    Enderby, J.E.3
  • 40
    • 37049053675 scopus 로고
    • Thermodynamics of ion association. Part V. Dissociation of the bisulphate ion
    • Nair, V. S. K.; Nancollas, G. H. Thermodynamics of Ion Association. Part V. Dissociation of the Bisulphate Ion. J. Chem. Soc. 1958, 4144.
    • (1958) J. Chem. Soc. , pp. 4144
    • Nair, V.S.K.1    Nancollas, G.H.2
  • 42
    • 0007143494 scopus 로고
    • Thermodynamics of electrolytes. 7. Sulfuric acid
    • Pitzer, K. S.; Roy, R. N.; Silvester, L. F. Thermodynamics of Electrolytes. 7. Sulfuric Acid. J. Am. Chem. Soc. 1977, 99, 4930.
    • (1977) J. Am. Chem. Soc. , vol.99 , pp. 4930
    • Pitzer, K.S.1    Roy, R.N.2    Silvester, L.F.3
  • 43
    • 0001445264 scopus 로고
    • A raman spectral study of bisulfate-sulfate systems. II. Constitution, equilibria, and ultrafast proton transfer in sulfuric acid
    • Chen, H.; Irish, D. E. A Raman Spectral Study of Bisulfate-Sulfate Systems. II. Constitution, Equilibria, and Ultrafast Proton Transfer in Sulfuric Acid. J. Phys. Chem. 1971, 75, 2672.
    • (1971) J. Phys. Chem. , vol.75 , pp. 2672
    • Chen, H.1    Irish, D.E.2
  • 45
    • 0002591573 scopus 로고
    • Recent developments in the study of interactions between molecules and ions, and of equilibria in solutions
    • Young, T. F. Recent Developments in the Study of Interactions between Molecules and Ions, and of Equilibria in Solutions. Rec. Chem. Prog. 1951, 12, 81.
    • (1951) Rec. Chem. Prog. , vol.12 , pp. 81
    • Young, T.F.1
  • 46
    • 0007289908 scopus 로고
    • Ionization of strong electrolytes. III. Proton magnetic resonance in nitric, perchloric, and hydrochloric acids
    • Hood, G. C.; Redlich, O.; Reilly, C. A. Ionization of Strong Electrolytes. III. Proton Magnetic Resonance in Nitric, Perchloric, and Hydrochloric Acids. J. Chem. Phys. 1954, 22, 2067.
    • (1954) J. Chem. Phys. , vol.22 , pp. 2067
    • Hood, G.C.1    Redlich, O.2    Reilly, C.A.3
  • 47
    • 2442667750 scopus 로고    scopus 로고
    • Ionic solutions in the bindind mean spherical approximation. Thermodynamics of associating electrolytes up to very high concentrations
    • Vilariño, T.; Bernard, O.; Simonin, J. P. Ionic Solutions in the Bindind Mean Spherical Approximation. Thermodynamics of Associating Electrolytes up to Very High Concentrations. J. Phys. Chem. B 2004, 108, 5763.
    • (2004) J. Phys. Chem. B , vol.108 , pp. 5763
    • Vilariño, T.1    Bernard, O.2    Simonin, J.P.3
  • 48
    • 0037043948 scopus 로고    scopus 로고
    • Solvent-induced symmetry breaking of nitrate ion in aqueous clusters: A quantum-classical simulation study
    • Gonzalez Lebrero, M. C.; Bikiel, D. E.; Elola, M. D.; Estrin, D. A.; Roitberg, A. E. Solvent-Induced Symmetry Breaking of Nitrate Ion in Aqueous Clusters: A Quantum-Classical Simulation Study. J. Chem. Phys. 2002, 117, 2718.
    • (2002) J. Chem. Phys. , vol.117 , pp. 2718
    • Gonzalez Lebrero, M.C.1    Bikiel, D.E.2    Elola, M.D.3    Estrin, D.A.4    Roitberg, A.E.5
  • 49
    • 0000274535 scopus 로고
    • The structure around nitrate ions in concentrated aqueous solutions
    • Neilson, G. W.; Enderby, J. E. The Structure around Nitrate Ions in Concentrated Aqueous Solutions. J. Phys. C: Solid State Phys. 1982, 15, 2347.
    • (1982) J. Phys. C: Solid State Phys. , vol.15 , pp. 2347
    • Neilson, G.W.1    Enderby, J.E.2


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