메뉴 건너뛰기




Volumn 48, Issue 6, 2009, Pages 3197-3205

First-principles predictions of vapor-liquid equilibria for pure and mixture fluids from the combined use of cubic equations of state and solvation calculations

Author keywords

[No Author keywords available]

Indexed keywords

ACENTRIC FACTORS; CHARGING-FREE; COMPOSITION DEPENDENCES; CRITICAL PRESSURES; CRITICAL PROPERTIES; CRITICAL TEMPERATURES; CRITICAL VOLUMES; CUBIC EQUATIONS OF STATE; ENERGY PARAMETERS; EXPERIMENTAL DATUM; FIRST-PRINCIPLES; LIQUID DENSITIES; MOLECULAR SOLVATIONS; NORMAL BOILING POINTS; PENG-ROBINSON EOS; PURE COMPONENTS; PURE SUBSTANCES; RELATIVE ERRORS; SOLVATION FREE ENERGIES; SOLVATION MODELS; VAPOR- LIQUID EQUILIBRIUMS; VAPOR-LIQUID EQUILIBRIUM; VAPOR-PHASE COMPOSITIONS; VOLUME PARAMETERS; WEIGHTED AVERAGES;

EID: 65349191781     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie801118a     Document Type: Article
Times cited : (47)

References (57)
  • 3
    • 47649111276 scopus 로고
    • Equilibrium Constants from a Modified Redlich-Kwong Equation of State
    • Soave, G. Equilibrium Constants from a Modified Redlich-Kwong Equation of State. Chem. Eng. Sci. 1972, 27, 1197.
    • (1972) Chem. Eng. Sci , vol.27 , pp. 1197
    • Soave, G.1
  • 4
    • 0542377618 scopus 로고
    • The Computation of the Thermodynamic Properties of Real Gases and Mixtures of Real Gases
    • Beattie, J. A. The Computation of the Thermodynamic Properties of Real Gases and Mixtures of Real Gases. Chem. Rev. 1949, 44, 141.
    • (1949) Chem. Rev , vol.44 , pp. 141
    • Beattie, J.A.1
  • 5
    • 0017908037 scopus 로고
    • Mixing Rules and Excess Properties in Cubic Equations of State
    • Vidal, J. Mixing Rules and Excess Properties in Cubic Equations of State. Chem. Eng. Sci. 1978, 33, 787.
    • (1978) Chem. Eng. Sci , vol.33 , pp. 787
    • Vidal, J.1
  • 6
    • 0018544434 scopus 로고
    • New Mixing Rules in Simple Equations of State for Representing Vapor-Liquid Equilibria of Strongly Non-Ideal Mixtures
    • Huron, M. J.; Vidal, J. New Mixing Rules in Simple Equations of State for Representing Vapor-Liquid Equilibria of Strongly Non-Ideal Mixtures. Fluid Phase Equilib. 1979, 3, 255.
    • (1979) Fluid Phase Equilib , vol.3 , pp. 255
    • Huron, M.J.1    Vidal, J.2
  • 7
    • 0025499090 scopus 로고
    • A Modified Huron-Vidal Mixing Rule for Cubic Equations of State
    • Michelsen, M. L. A Modified Huron-Vidal Mixing Rule for Cubic Equations of State. Fluid Phase Equilib. 1990, 60, 213.
    • (1990) Fluid Phase Equilib , vol.60 , pp. 213
    • Michelsen, M.L.1
  • 8
    • 0026867521 scopus 로고
    • A Theoretically Correct Mixing Rule for Cubic Equations of State
    • Wong, D. S. H.; Sandler, S. I. A Theoretically Correct Mixing Rule for Cubic Equations of State. AIChE J. 1992, 38, 671.
    • (1992) AIChE J , vol.38 , pp. 671
    • Wong, D.S.H.1    Sandler, S.I.2
  • 9
    • 54249153777 scopus 로고    scopus 로고
    • Improper matching of solvation energy components in Gex-based mixing rules
    • Lin, S. T.; Hsieh, M. T. Improper matching of solvation energy components in Gex-based mixing rules. Fluid Phase Equilib. 2008, 269, 139.
    • (2008) Fluid Phase Equilib , vol.269 , pp. 139
    • Lin, S.T.1    Hsieh, M.T.2
  • 10
    • 0026906172 scopus 로고
    • Equation of State Mixing Rule for Nonideal Mixtures Using Available Activity-Coefficient Model Parameters and That Allows Extrapolation over Large Ranges of Temperature and Pressure
    • Wong, D. S. H.; Orbey, H.; Sandler, S. I. Equation of State Mixing Rule for Nonideal Mixtures Using Available Activity-Coefficient Model Parameters and That Allows Extrapolation over Large Ranges of Temperature and Pressure. Ind. Eng. Chem. Res. 1992, 31, 2033.
    • (1992) Ind. Eng. Chem. Res , vol.31 , pp. 2033
    • Wong, D.S.H.1    Orbey, H.2    Sandler, S.I.3
  • 11
    • 0029256950 scopus 로고
    • Reformulation of Wong-Sandler Mixing Rule for Cubic Equations of State
    • Orbey, H.; Sandler, S. I. Reformulation of Wong-Sandler Mixing Rule for Cubic Equations of State. AIChE J. 1995, 41, 683.
    • (1995) AIChE J , vol.41 , pp. 683
    • Orbey, H.1    Sandler, S.I.2
  • 12
    • 0030184191 scopus 로고    scopus 로고
    • A comparison of various cubic equation of state mixing rules for the simultaneous description of excess enthalpies and vapor-liquid equilibria
    • Orbey, H.; Sandler, S. I. A comparison of various cubic equation of state mixing rules for the simultaneous description of excess enthalpies and vapor-liquid equilibria. Fluid Phase Equilib. 1996, 121, 67.
    • (1996) Fluid Phase Equilib , vol.121 , pp. 67
    • Orbey, H.1    Sandler, S.I.2
  • 13
    • 0031096976 scopus 로고    scopus 로고
    • Representation of excess enthalpies by the PRSV equation of state with the modified Huron-Vidal first order and Wong-Sandler mixing rules
    • Ohta, T. Representation of excess enthalpies by the PRSV equation of state with the modified Huron-Vidal first order and Wong-Sandler mixing rules. Fluid Phase Equilib. 1997, 129, 89.
    • (1997) Fluid Phase Equilib , vol.129 , pp. 89
    • Ohta, T.1
  • 14
    • 0001806054 scopus 로고    scopus 로고
    • Prediction of vapor-liquid equilibria for asymmetric systems at low and high pressures with the PSRK model
    • Li, J. D.; Fischer, K.; Gmehling, J. Prediction of vapor-liquid equilibria for asymmetric systems at low and high pressures with the PSRK model. Fluid Phase Equilib. 1998, 143, 71.
    • (1998) Fluid Phase Equilib , vol.143 , pp. 71
    • Li, J.D.1    Fischer, K.2    Gmehling, J.3
  • 15
    • 0037054915 scopus 로고    scopus 로고
    • Development of a universal group contribution equation of state. 2. Prediction of vapor-liquid equilibria for asymmetric systems
    • Ahlers, J.; Gmehling, J. Development of a universal group contribution equation of state. 2. Prediction of vapor-liquid equilibria for asymmetric systems. Ind. Eng. Chem. Res. 2002, 41, 3489-3498.
    • (2002) Ind. Eng. Chem. Res , vol.41 , pp. 3489-3498
    • Ahlers, J.1    Gmehling, J.2
  • 16
    • 4444331537 scopus 로고    scopus 로고
    • Universal mixing rule for cubic equations of state applicable to symmetric and asymmetric systems: Results with the Peng-Robinson equation of state
    • Voutsas, E.; Magoulas, K.; Tassios, D. Universal mixing rule for cubic equations of state applicable to symmetric and asymmetric systems: Results with the Peng-Robinson equation of state. Ind. Eng. Chem. Res. 2004, 43, 6238.
    • (2004) Ind. Eng. Chem. Res , vol.43 , pp. 6238
    • Voutsas, E.1    Magoulas, K.2    Tassios, D.3
  • 17
    • 34247482411 scopus 로고    scopus 로고
    • Prediction of mixture vapor-liquid equilibrium from the combined use of Peng-Robinson equation of state and COSMO-SAC activity coefficient model through the Wong-Sandler mixing rule
    • Lee, M. T.; Lin, S. T. Prediction of mixture vapor-liquid equilibrium from the combined use of Peng-Robinson equation of state and COSMO-SAC activity coefficient model through the Wong-Sandler mixing rule. Fluid Phase Equilib. 2007, 254, 28.
    • (2007) Fluid Phase Equilib , vol.254 , pp. 28
    • Lee, M.T.1    Lin, S.T.2
  • 18
    • 17644401407 scopus 로고    scopus 로고
    • Vapor-liquid equilibrium prediction at high pressures using activity coefficients at infinite dilution from COSMO-type methods
    • Constantinescu, D.; Klamt, A.; Geana, D. Vapor-liquid equilibrium prediction at high pressures using activity coefficients at infinite dilution from COSMO-type methods. Fluid Phase Equilib. 2005, 231, 231.
    • (2005) Fluid Phase Equilib , vol.231 , pp. 231
    • Constantinescu, D.1    Klamt, A.2    Geana, D.3
  • 19
    • 33747811545 scopus 로고    scopus 로고
    • Prediction of phase equilibria for mixtures containing water, hydrocarbons and alcohols at high temperatures and pressures by cubic equation of state with G(E) type mixing rule based on COSMO-RS
    • Shimoyama, Y.; Iwai, Y.; Takada, S.; Arai, Y.; Tsuji, T.; Hiaki, T. Prediction of phase equilibria for mixtures containing water, hydrocarbons and alcohols at high temperatures and pressures by cubic equation of state with G(E) type mixing rule based on COSMO-RS. Fluid Phase Equilib. 2006, 243, 183.
    • (2006) Fluid Phase Equilib , vol.243 , pp. 183
    • Shimoyama, Y.1    Iwai, Y.2    Takada, S.3    Arai, Y.4    Tsuji, T.5    Hiaki, T.6
  • 20
    • 0026386059 scopus 로고    scopus 로고
    • Holderbaum, T.; Gmehling, J. PSRK: A Group Contribution Equation of State Based on UNIFAC. Fluid Phase Equilib. 1991, 70, 251.
    • Holderbaum, T.; Gmehling, J. PSRK: A Group Contribution Equation of State Based on UNIFAC. Fluid Phase Equilib. 1991, 70, 251.
  • 21
    • 0029294233 scopus 로고
    • From UNIFAC to Modified UNIFAC to PSRK with the Help of DDB
    • Gmehling, J. From UNIFAC to Modified UNIFAC to PSRK with the Help of DDB. Fluid Phase Equilib. 1995, 107, 1.
    • (1995) Fluid Phase Equilib , vol.107 , pp. 1
    • Gmehling, J.1
  • 22
    • 0030190613 scopus 로고    scopus 로고
    • Further development, status and results of the PSRK method for the prediction of vapor-liquid equilibria and gas solubilities
    • Fischer, K.; Gmehling, J. Further development, status and results of the PSRK method for the prediction of vapor-liquid equilibria and gas solubilities. Fluid Phase Equilib. 1996, 121, 185.
    • (1996) Fluid Phase Equilib , vol.121 , pp. 185
    • Fischer, K.1    Gmehling, J.2
  • 23
    • 0034711842 scopus 로고    scopus 로고
    • PSRK group contribution equation of state: Revision and extension III
    • Horstmann, S.; Fischer, K.; Gmehling, J. PSRK group contribution equation of state: Revision and extension III. Fluid Phase Equilib. 2000, 167, 173.
    • (2000) Fluid Phase Equilib , vol.167 , pp. 173
    • Horstmann, S.1    Fischer, K.2    Gmehling, J.3
  • 24
    • 11844284026 scopus 로고    scopus 로고
    • PSRK group contribution equation of state: Comprehensive Revision and extension IV, including critical constants and R-function parameters for 1000 components
    • Horstmann, S.; Jabloniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK group contribution equation of state: Comprehensive Revision and extension IV, including critical constants and R-function parameters for 1000 components. Fluid Phase Equilib. 2005, 227, 157.
    • (2005) Fluid Phase Equilib , vol.227 , pp. 157
    • Horstmann, S.1    Jabloniec, A.2    Krafczyk, J.3    Fischer, K.4    Gmehling, J.5
  • 25
    • 0017544770 scopus 로고    scopus 로고
    • Computerized Design of Multicomponent Distillation Columns Using Unifac Group Contribution Method for Calculation of Activity Coefficients
    • Fredenslund, A.; Gmehling, J.; Michelsen, M. L.; Rasmussen, P.; Prausnitz, J. M. Computerized Design of Multicomponent Distillation Columns Using Unifac Group Contribution Method for Calculation of Activity Coefficients. Ind. Eng. Chem. Process Des. DeV. 1977, 16, 450.
    • Ind. Eng. Chem. Process Des. De , vol.1977 , Issue.16 , pp. 450
    • Fredenslund, A.1    Gmehling, J.2    Michelsen, M.L.3    Rasmussen, P.4    Prausnitz, J.M.5
  • 30
    • 26944479727 scopus 로고    scopus 로고
    • An equation-of-state contribution for polar components: Quadrupolar molecules
    • Gross, J. An equation-of-state contribution for polar components: Quadrupolar molecules. AIChE J. 2005, 51, 2556.
    • (2005) AIChE J , vol.51 , pp. 2556
    • Gross, J.1
  • 31
    • 0035925248 scopus 로고    scopus 로고
    • Perturbed-chain SAFT: An equation of state based on a perturbation theory for chain molecules
    • Gross, J.; Sadowski, G. Perturbed-chain SAFT: An equation of state based on a perturbation theory for chain molecules. Ind. Eng. Chem. Res. 2001, 40, 1244.
    • (2001) Ind. Eng. Chem. Res , vol.40 , pp. 1244
    • Gross, J.1    Sadowski, G.2
  • 32
    • 49049105871 scopus 로고    scopus 로고
    • Determination of Cubic Equation of State Parameters for Pure Fluids from First Principle Solvation Calculations
    • Hsieh, C. M.; Lin, S. T. Determination of Cubic Equation of State Parameters for Pure Fluids from First Principle Solvation Calculations. AIChE J. 2008, 54, 2174.
    • (2008) AIChE J , vol.54 , pp. 2174
    • Hsieh, C.M.1    Lin, S.T.2
  • 33
    • 4544279720 scopus 로고    scopus 로고
    • Prediction of vapor pressures and enthalpies of vaporization using a COSMO solvation model
    • Lin, S. T.; Chang, J.; Wang, S.; Goddard, W. A.; Sandler, S. I. Prediction of vapor pressures and enthalpies of vaporization using a COSMO solvation model. J. Phys. Chem. A 2004, 108, 7429.
    • (2004) J. Phys. Chem. A , vol.108 , pp. 7429
    • Lin, S.T.1    Chang, J.2    Wang, S.3    Goddard, W.A.4    Sandler, S.I.5
  • 34
    • 0037028932 scopus 로고    scopus 로고
    • A priori phase equilibrium prediction from a segment contribution solvation model
    • Lin, S. T.; Sandler, S. I. A priori phase equilibrium prediction from a segment contribution solvation model. Ind. Eng. Chem. Res. 2002, 41, 899.
    • (2002) Ind. Eng. Chem. Res , vol.41 , pp. 899
    • Lin, S.T.1    Sandler, S.I.2
  • 35
    • 35948967691 scopus 로고    scopus 로고
    • Refinement of COSMO-SAC and the applications
    • Wang, S.; Sandler, S. I.; Chen, C. C. Refinement of COSMO-SAC and the applications. Ind. Eng. Chem. Res. 2007, 46, 7275.
    • (2007) Ind. Eng. Chem. Res , vol.46 , pp. 7275
    • Wang, S.1    Sandler, S.I.2    Chen, C.C.3
  • 36
    • 39449105790 scopus 로고    scopus 로고
    • Solvation and chemical engineering thermodynamics
    • Lin, S. T.; Hsieh, C. M.; Lee, M. T. Solvation and chemical engineering thermodynamics. J. Chin. Inst. Chem. Eng. 2007, 38, 467.
    • (2007) J. Chin. Inst. Chem. Eng , vol.38 , pp. 467
    • Lin, S.T.1    Hsieh, C.M.2    Lee, M.T.3
  • 37
    • 84961980743 scopus 로고
    • COSMOsA New Approach to Dielectric Screening in Solvents with Explicit Expressions for the Screening Energy and Its Gradient
    • Klamt, A.; Schuurmann, G. COSMOsA New Approach to Dielectric Screening in Solvents with Explicit Expressions for the Screening Energy and Its Gradient. J. Chem. Soc.-Perkin Trans. 2 1993, 799.
    • (1993) J. Chem. Soc.-Perkin Trans. 2 , pp. 799
    • Klamt, A.1    Schuurmann, G.2
  • 38
    • 0344778061 scopus 로고
    • Semianalytical Treatment of Solvation for Molecular Mechanics and Dynamics
    • Still, W. C.; Tempczyk, A.; Hawley, R. C.; Hendrickson, T. Semianalytical Treatment of Solvation for Molecular Mechanics and Dynamics. J. Am. Chem. Soc. 1990, 112, 6127.
    • (1990) J. Am. Chem. Soc , vol.112 , pp. 6127
    • Still, W.C.1    Tempczyk, A.2    Hawley, R.C.3    Hendrickson, T.4
  • 39
    • 47249122135 scopus 로고    scopus 로고
    • A universal approach to solvation modeling
    • Cramer, C. J.; Truhlar, D. G. A universal approach to solvation modeling. Acc. Chem. Res. 2008, 41, 760.
    • (2008) Acc. Chem. Res , vol.41 , pp. 760
    • Cramer, C.J.1    Truhlar, D.G.2
  • 40
    • 0000221380 scopus 로고
    • General Parameterized SCF Model for Free Energies of Solvation in Aqueous Solution
    • Cramer, C. J.; Truhlar, D. G. General Parameterized SCF Model for Free Energies of Solvation in Aqueous Solution. J. Am. Chem. Soc. 1991, 113, 8305.
    • (1991) J. Am. Chem. Soc , vol.113 , pp. 8305
    • Cramer, C.J.1    Truhlar, D.G.2
  • 41
    • 33751157086 scopus 로고
    • Conductor-Like Screening Model for Real SolventssA New Approach to the Quantitative Calculation of Solvation Phenomena
    • Klamt, A. Conductor-Like Screening Model for Real SolventssA New Approach to the Quantitative Calculation of Solvation Phenomena. J. Phys. Chem. 1995, 99, 2224.
    • (1995) J. Phys. Chem , vol.99 , pp. 2224
    • Klamt, A.1
  • 43
    • 11744256643 scopus 로고
    • Molecular Interactions in SolutionsAn Overview of Methods Based on Continuous Distributions of the Solvent
    • Tomasi, J.; Persico, M. Molecular Interactions in SolutionsAn Overview of Methods Based on Continuous Distributions of the Solvent. Chem. Rev. 1994, 94, 2027.
    • (1994) Chem. Rev , vol.94 , pp. 2027
    • Tomasi, J.1    Persico, M.2
  • 44
    • 0022699554 scopus 로고
    • PRSVsAn Improved Peng-Robinson Equation of State for Pure Compounds and Mixtures
    • Stryjek, R.; Vera, J. H. PRSVsAn Improved Peng-Robinson Equation of State for Pure Compounds and Mixtures. Can. J. Chem. Eng. 1986, 64, 323.
    • (1986) Can. J. Chem. Eng , vol.64 , pp. 323
    • Stryjek, R.1    Vera, J.H.2
  • 45
    • 65349106203 scopus 로고    scopus 로고
    • DIPPR 801 Thermodynamic Properties Database;, Provo, UT
    • DIPPR 801 Thermodynamic Properties Database; Brigham Young University: Provo, UT, 2007.
    • (2007) Brigham Young University
  • 46
    • 84962463450 scopus 로고    scopus 로고
    • Efficient and accurate solvation energy calculation from polarizable continuum models
    • Lin, S. T.; Hsieh, C. M. Efficient and accurate solvation energy calculation from polarizable continuum models. J. Chem. Phys. 2006, 125.
    • (2006) J. Chem. Phys , pp. 125
    • Lin, S.T.1    Hsieh, C.M.2
  • 50
    • 33745193501 scopus 로고    scopus 로고
    • Thermodynamic equations of state from molecular solvation
    • Lin, S. T. Thermodynamic equations of state from molecular solvation. Fluid Phase Equilib. 2006, 245, 185.
    • (2006) Fluid Phase Equilib , vol.245 , pp. 185
    • Lin, S.T.1
  • 51
    • 65349188429 scopus 로고    scopus 로고
    • Lin, S. T.; Sandler, S. I. A priori phase equilibrium prediction from a segment contribution solvation model. (Ind. Eng. Chem. Res. 2002, 41, 899; Addition/Correction). Ind. Eng. Chem. Res. 2004, 43, 1322.
    • Lin, S. T.; Sandler, S. I. A priori phase equilibrium prediction from a segment contribution solvation model. (Ind. Eng. Chem. Res. 2002, 41, 899; Addition/Correction). Ind. Eng. Chem. Res. 2004, 43, 1322.
  • 52
    • 23044445392 scopus 로고    scopus 로고
    • Vapor-liquid equilibria in the binary and ternary systems composed of 2-methylpentane, 3-methyl-2-butanone and 3-methyl-2-butanol
    • Psutka, S.; Wichterle, I. Vapor-liquid equilibria in the binary and ternary systems composed of 2-methylpentane, 3-methyl-2-butanone and 3-methyl-2-butanol. J. Chem. Eng. Data 2005, 50, 1338.
    • (2005) J. Chem. Eng. Data , vol.50 , pp. 1338
    • Psutka, S.1    Wichterle, I.2
  • 54
    • 0034608729 scopus 로고    scopus 로고
    • Isothermal vapor-liquid equilibria for mixtures of 4-methoxyphenol, catechol, and p-cresol
    • Hwang, S. M.; Lee, M. J.; Lin, H. M. Isothermal vapor-liquid equilibria for mixtures of 4-methoxyphenol, catechol, and p-cresol. Fluid Phase Equilib. 2000, 172, 183.
    • (2000) Fluid Phase Equilib , vol.172 , pp. 183
    • Hwang, S.M.1    Lee, M.J.2    Lin, H.M.3
  • 55
    • 0034714694 scopus 로고    scopus 로고
    • Bobbo, S.; Fedele, L.; Camporese, R.; Stryjek, R. Isothermal vaporliquid equilibrium for the three binary systems 1,1,1,2,3,3-hexafluoropropane with dimethyl ether or propane, and 1,1,1,3,3,3-hexafluoropropane with dimethyl ether. Fluid Phase Equilib. 2000, 174, 3.
    • Bobbo, S.; Fedele, L.; Camporese, R.; Stryjek, R. Isothermal vaporliquid equilibrium for the three binary systems 1,1,1,2,3,3-hexafluoropropane with dimethyl ether or propane, and 1,1,1,3,3,3-hexafluoropropane with dimethyl ether. Fluid Phase Equilib. 2000, 174, 3.
  • 56
    • 33947470860 scopus 로고
    • Vapor-Liquid Equilibrium at High Pressures. The Systems Ethanol-Water and 2-Propanol-Water
    • Barr-David, F.; Dodge, B. F. Vapor-Liquid Equilibrium at High Pressures. The Systems Ethanol-Water and 2-Propanol-Water. J. Chem. Eng. Data 1959, 4, 107.
    • (1959) J. Chem. Eng. Data , vol.4 , pp. 107
    • Barr-David, F.1    Dodge, B.F.2
  • 57
    • 0016520945 scopus 로고
    • Isothermal Vapor-Liquid Equilibrium Data of Isopropanol-Water System
    • Sada, E.; Morisue, T. Isothermal Vapor-Liquid Equilibrium Data of Isopropanol-Water System. J. Chem. Eng. Jpn. 1975, 8, 191.
    • (1975) J. Chem. Eng. Jpn , vol.8 , pp. 191
    • Sada, E.1    Morisue, T.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.