메뉴 건너뛰기




Volumn 44, Issue 5, 2005, Pages 1610-1624

Performance of a conductor-like screening model for real solvents model in comparison to classical group contribution methods

Author keywords

[No Author keywords available]

Indexed keywords

AMINES; CHEMICAL ENGINEERING; CORRELATION METHODS; MATHEMATICAL MODELS; OPTIMIZATION; PHASE COMPOSITION; PHASE EQUILIBRIA; SCREENING; SEPARATION; SOLUBILITY;

EID: 14344264157     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie049139z     Document Type: Article
Times cited : (157)

References (52)
  • 1
    • 0031999072 scopus 로고    scopus 로고
    • Present Status of Group-Contribution Methods for the Synthesis and Design of Chemical Processes
    • Gmehling, J. Present Status of Group-Contribution Methods for the Synthesis and Design of Chemical Processes. Fluid Phase Equilib. 1998, 144, 37-48.
    • (1998) Fluid Phase Equilib. , vol.144 , pp. 37-48
    • Gmehling, J.1
  • 2
    • 33751157086 scopus 로고
    • Conductor-Like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena
    • Klamt, A. Conductor-Like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena. J. Phys. Chem. 1995, 99, 2224-2235.
    • (1995) J. Phys. Chem. , vol.99 , pp. 2224-2235
    • Klamt, A.1
  • 4
    • 0034725477 scopus 로고    scopus 로고
    • COSMO-RS: A Novel and Efficient Method for the A Priori Prediction of Thermophysical Data of Liquids
    • Klamt, A.; Eckert, F. COSMO-RS: A Novel and Efficient Method for the A Priori Prediction of Thermophysical Data of Liquids. Fluid Phase Equilib. 2000, 172, 43-72.
    • (2000) Fluid Phase Equilib. , vol.172 , pp. 43-72
    • Klamt, A.1    Eckert, F.2
  • 6
    • 0016572380 scopus 로고
    • Group-Contribution Estimation of Activity Coefficients in Nonideal Liquid Mixtures
    • Fredenslund, Aa.; Jones, R. L.; Prausnitz, J. M. Group-Contribution Estimation of Activity Coefficients in Nonideal Liquid Mixtures. AIChE J. 1975, 21, 1086-1099.
    • (1975) AIChE J. , vol.21 , pp. 1086-1099
    • Fredenslund, Aa.1    Jones, R.L.2    Prausnitz, J.M.3
  • 8
    • 14344260582 scopus 로고
    • Some Notes on the Group Solution Concept
    • Hala, E. Some Notes on the Group Solution Concept. Collect. Czech. Chem. Commun. 1978, 43, 10-15.
    • (1978) Collect. Czech. Chem. Commun. , vol.43 , pp. 10-15
    • Hala, E.1
  • 10
    • 0027133251 scopus 로고
    • A Modified UNIFAC Model, 2. Present Parameter Matrix and Results for Different Thermodynamic Properties
    • Gmehling, J.; Li, J.; Schiller, M. A Modified UNIFAC Model, 2. Present Parameter Matrix and Results for Different Thermodynamic Properties. Ind. Eng. Chem. Res. 1993, 32, 178-193.
    • (1993) Ind. Eng. Chem. Res. , vol.32 , pp. 178-193
    • Gmehling, J.1    Li, J.2    Schiller, M.3
  • 11
    • 0026386059 scopus 로고
    • PSRK: A Group Contribution Equation of State Based on UNIFAC
    • Holderbaum, T.; Gmehling, J. PSRK: A Group Contribution Equation of State Based on UNIFAC. Fluid Phase Equilib. 1991, 70, 251-265.
    • (1991) Fluid Phase Equilib. , vol.70 , pp. 251-265
    • Holderbaum, T.1    Gmehling, J.2
  • 12
    • 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, 173-186.
    • (2000) Fluid Phase Equilib. , vol.167 , pp. 173-186
    • Horstmann, S.1    Fischer, K.2    Gmehling, J.3
  • 13
    • 0035890396 scopus 로고    scopus 로고
    • Development of a Universal Group Contribution Equation of State I. Prediction of Liquid Densities for Pure Compounds with a Volume Translated Peng-Robinson Equation of State
    • Ahlers, J.; Gmehling, J. Development of a Universal Group Contribution Equation of State I. Prediction of Liquid Densities for Pure Compounds with a Volume Translated Peng-Robinson Equation of State. Fluid Phase Equilib. 2001, 191, 177-188.
    • (2001) Fluid Phase Equilib. , vol.191 , pp. 177-188
    • Ahlers, J.1    Gmehling, J.2
  • 14
    • 0037073297 scopus 로고    scopus 로고
    • Development of a Universal Group Contribution Equation of State. III. Prediction of Vapor-Liquid Equilibria, Excess Enthalpies, and Activity Coefficients at Infinite Dilution with the VTPR Model
    • Ahlers, J.; Gmehling, J. Development of a Universal Group Contribution Equation of State. III. Prediction of Vapor-Liquid Equilibria, Excess Enthalpies, and Activity Coefficients at Infinite Dilution with the VTPR Model. Ind. Eng. Chem. Res. 2002, 41, 5890-5899.
    • (2002) Ind. Eng. Chem. Res. , vol.41 , pp. 5890-5899
    • Ahlers, J.1    Gmehling, J.2
  • 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
  • 19
    • 0034656445 scopus 로고    scopus 로고
    • COSMO Implementation in TURBOMOLE: Extension of an Efficient Quantum Chemical Code Towards Liquid Systems
    • Schäfer, A.; Klamt, A.; Sattel, D.; Lohrenz, J. C. W.; Eckert, F. COSMO Implementation in TURBOMOLE: Extension of an Efficient Quantum Chemical Code Towards Liquid Systems. Phys. Chem. Chem. Phys. 2000, 2, 2187-2193.
    • (2000) Phys. Chem. Chem. Phys. , vol.2 , pp. 2187-2193
    • Schäfer, A.1    Klamt, A.2    Sattel, D.3    Lohrenz, J.C.W.4    Eckert, F.5
  • 20
    • 0038721415 scopus 로고    scopus 로고
    • Prediction of Infinite Dilution Activity Coefficients Using COSMO-RS
    • Putnam, R.; Taylor, R.; Klamt, A.; Eckert, F.; Schiller, M. Prediction of Infinite Dilution Activity Coefficients Using COSMO-RS. Ind. Eng. Chem. Res. 2003, 42, 3635-3641.
    • (2003) Ind. Eng. Chem. Res. , vol.42 , pp. 3635-3641
    • Putnam, R.1    Taylor, R.2    Klamt, A.3    Eckert, F.4    Schiller, M.5
  • 21
    • 84961980743 scopus 로고
    • Schüürmann, G. COSMO: A New Approach to Dielectric Screening in Solvents with Explicit Expressions for the Screening Energy and its Gradients
    • Klamt, A.; Schüürmann, G. COSMO: A New Approach to Dielectric Screening in Solvents with Explicit Expressions for the Screening Energy and its Gradients. J. Chem. Soc., Perkin Trans. 2 1993, 799-805.
    • (1993) J. Chem. Soc., Perkin Trans. 2 , pp. 799-805
    • Klamt, A.1
  • 22
    • 0000396867 scopus 로고
    • Statistical Thermodynamics of Mixtures with Zero Energies of Mixing
    • Guggenheim, E. A. Statistical Thermodynamics of Mixtures with Zero Energies of Mixing. Proc. R. Soc. (London) 1944, A183, 203-212.
    • (1944) Proc. R. Soc. (London) , vol.A183 , pp. 203-212
    • Guggenheim, E.A.1
  • 24
    • 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, 899-913.
    • (2002) Ind. Eng. Chem. Res. , vol.41 , pp. 899-913
    • Lin, S.T.1    Sandler, S.I.2
  • 25
    • 0036568991 scopus 로고    scopus 로고
    • Reply to Comments on "A Priori Phase Equilibrium Prediction from a Segment Contribution Solvation Model"
    • Lin, S. T.; Sandler, S. I. Reply to Comments on "A Priori Phase Equilibrium Prediction from a Segment Contribution Solvation Model". Ind. Eng. Chem. Res. 2002, 41, 2332-2334.
    • (2002) Ind. Eng. Chem. Res. , vol.41 , pp. 2332-2334
    • Lin, S.T.1    Sandler, S.I.2
  • 28
    • 0842341771 scopus 로고
    • Development and Use of Quantum Mechanical Molecular Models. 76. AM1: A New General Purpose Quantum Mechanical Molecular Model
    • Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. Development and Use of Quantum Mechanical Molecular Models. 76. AM1: A New General Purpose Quantum Mechanical Molecular Model. J. Am. Chem. Soc. 1985, 107, 3902-3909.
    • (1985) J. Am. Chem. Soc. , vol.107 , pp. 3902-3909
    • Dewar, M.J.S.1    Zoebisch, E.G.2    Healy, E.F.3    Stewart, J.J.P.4
  • 30
    • 4243539377 scopus 로고
    • Electronic Structure Calculations on Workstation Computers: The Program System TURBOMOLE
    • Ahlrichs, R.; Baer, M.; Haeser, M.; Horn, H.; Koelmel, C. Electronic Structure Calculations on Workstation Computers: The Program System TURBOMOLE. Chem. Phys. Lett. 1989, 162, 165-169.
    • (1989) Chem. Phys. Lett. , vol.162 , pp. 165-169
    • Ahlrichs, R.1    Baer, M.2    Haeser, M.3    Horn, H.4    Koelmel, C.5
  • 31
    • 4243553426 scopus 로고
    • Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior
    • Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior. Phys. Rev. A 1988, 38, 3098-3100.
    • (1988) Phys. Rev. A , vol.38 , pp. 3098-3100
    • Becke, A.D.1
  • 32
    • 18144378706 scopus 로고
    • Accurate and Simple Density Functional for the Electronic Exchange Energy: Generalized Gradient Approximation
    • Perdew, J. P.; Wang, Y. Accurate and Simple Density Functional for the Electronic Exchange Energy: Generalized Gradient Approximation. Phys. Rev. B 1986, 33, 8800-8802.
    • (1986) Phys. Rev. B , vol.33 , pp. 8800-8802
    • Perdew, J.P.1    Wang, Y.2
  • 33
    • 0039209924 scopus 로고
    • Fully Optimized Contracted Gaussian Basis Sets of Triple Zeta Valence Quality for Atoms Li to Kr
    • Schaefer, A.; Huber, C.; Ahlrichs, R. Fully Optimized Contracted Gaussian Basis Sets of Triple Zeta Valence Quality for Atoms Li to Kr. J. Chem. Phys. 1994, 100, 5829-5835.
    • (1994) J. Chem. Phys. , vol.100 , pp. 5829-5835
    • Schaefer, A.1    Huber, C.2    Ahlrichs, R.3
  • 34
    • 0035061949 scopus 로고    scopus 로고
    • COSMO-RS: A Novel View to Physiological Solvation and Partition Questions
    • Klamt, A.; Eckert, F.; Hornig, M. COSMO-RS: A Novel View to Physiological Solvation and Partition Questions. J. Comput.-Aided Mol. Des. 2001, 15, 355-365.
    • (2001) J. Comput.-Aided Mol. Des. , vol.15 , pp. 355-365
    • Klamt, A.1    Eckert, F.2    Hornig, M.3
  • 36
    • 0023455795 scopus 로고
    • A Modified UNIFAC Group-Contribution Model for Prediction of Phase Equilibria and Heats of Mixing
    • Larsen, B. L.; Rasmussen, P.; Fredenslund, Aa. A Modified UNIFAC Group-Contribution Model for Prediction of Phase Equilibria and Heats of Mixing. Ind. Eng. Chem. Res. 1987, 26, 2274-2286.
    • (1987) Ind. Eng. Chem. Res. , vol.26 , pp. 2274-2286
    • Larsen, B.L.1    Rasmussen, P.2    Fredenslund, Aa.3
  • 40
    • 84985628263 scopus 로고
    • Vapor-Liquid Equilibrium. I. Appraisal of Data Reduction Methods
    • Van Ness, H. C.; Byer, S. M.; Gibbs, R. E. Vapor-Liquid Equilibrium. I. Appraisal of Data Reduction Methods. AIChE J. 1973, 19, 238-244.
    • (1973) AIChE J. , vol.19 , pp. 238-244
    • Van Ness, H.C.1    Byer, S.M.2    Gibbs, R.E.3
  • 41
    • 0016437957 scopus 로고
    • Statistical Thermodynamics of Liquid Mixtures: A New Expression for the Excess Gibbs Energy of Partly or Completely Miscible Systems
    • Abrams, D. S.; Prausnitz, J. M. Statistical Thermodynamics of Liquid Mixtures: A New Expression for the Excess Gibbs Energy of Partly or Completely Miscible Systems. AIChE J. 1975, 21, 116-128.
    • (1975) AIChE J. , vol.21 , pp. 116-128
    • Abrams, D.S.1    Prausnitz, J.M.2
  • 42
    • 0033178199 scopus 로고    scopus 로고
    • Prediction of Vapor-Liquid Equilibria in Mixed-Solvent Electrolyte Systems Using the Group Contribution Concept
    • Yan, W.; Topphoff, M.; Rose, C.; Gmehling, J. Prediction of Vapor-Liquid Equilibria in Mixed-Solvent Electrolyte Systems Using the Group Contribution Concept. Fluid Phase Equilib. 1999, 162, 97-113.
    • (1999) Fluid Phase Equilib. , vol.162 , pp. 97-113
    • Yan, W.1    Topphoff, M.2    Rose, C.3    Gmehling, J.4
  • 43
    • 0035827895 scopus 로고    scopus 로고
    • Prediction of Gas Solubilities in Aqueous Electrolyte Systems Using the Predictive Soave-Redlich-Kwong Model
    • Li, J.; Topphoff, M.; Fischer, K.; Gmehling, J. Prediction of Gas Solubilities in Aqueous Electrolyte Systems Using the Predictive Soave-Redlich-Kwong Model. Ind. Eng. Chem. Res. 2001, 40, 3703-3710.
    • (2001) Ind. Eng. Chem. Res. , vol.40 , pp. 3703-3710
    • Li, J.1    Topphoff, M.2    Fischer, K.3    Gmehling, J.4
  • 44
    • 0003034850 scopus 로고    scopus 로고
    • Isothermal Vapor-Liquid Equilibria in the Ternary System Propan-2-ol + Diisopropyl Ether + 2,2,4-Trimethylpentane and the Three Binary Subsystems at 330 and 340 K
    • Wichterle, I. Isothermal Vapor-Liquid Equilibria in the Ternary System Propan-2-ol + Diisopropyl Ether + 2,2,4-Trimethylpentane and the Three Binary Subsystems at 330 and 340 K. ELDATA: Int. Electron. J. Phys.-Chem. Data 1999, 5, 179-189.
    • (1999) ELDATA: Int. Electron. J. Phys.-Chem. Data , vol.5 , pp. 179-189
    • Wichterle, I.1
  • 45
    • 0035413980 scopus 로고    scopus 로고
    • Effect of Electric Field on Vapor-Liquid Equilibrium
    • Tang, H.; Zhang, M.; Lu, X. Effect of Electric Field on Vapor-Liquid Equilibrium. J. Chem. Eng. (China) 2001, 29, 39-42.
    • (2001) J. Chem. Eng. (China) , vol.29 , pp. 39-42
    • Tang, H.1    Zhang, M.2    Lu, X.3
  • 46
    • 0031277913 scopus 로고    scopus 로고
    • Isothermal Vapor-Liquid Equilibria for Mixtures of Methyl tert-Butyl Ether, Methyl Acetate, and Ethyl Acetate
    • Lee, M.-J.; Hsiao, C.-C.; Lin, H.-M. Isothermal Vapor-Liquid Equilibria for Mixtures of Methyl tert-Butyl Ether, Methyl Acetate, and Ethyl Acetate. Fluid Phase Equilib. 1997, 137, 193-208.
    • (1997) Fluid Phase Equilib. , vol.137 , pp. 193-208
    • Lee, M.-J.1    Hsiao, C.-C.2    Lin, H.-M.3
  • 47
    • 0000367942 scopus 로고
    • Excess Molar Enthalpies for (n-hexane + n-hexadecane) and for Three- and Four-Component Alkane Mixtures Simulating This Binary Mixture
    • Miller, R. C.; Williamson, A. G. Excess Molar Enthalpies for (n-hexane + n-hexadecane) and for Three- and Four-Component Alkane Mixtures Simulating This Binary Mixture. J. Chem. Thermodyn. 1984, 16, 793-799.
    • (1984) J. Chem. Thermodyn. , vol.16 , pp. 793-799
    • Miller, R.C.1    Williamson, A.G.2
  • 49
    • 0001128126 scopus 로고
    • Liquid-Vapor Equilibrium for the System: Perfluoro-n-hexane-n-Hexane
    • Dunlap, R. D.; Bedford, R. D.; Woodbrey, J. C.; Furrow, S. D. Liquid-Vapor Equilibrium for the System: Perfluoro-n-hexane-n-Hexane J. Am. Chem. Soc. 1959, 81, 2927-2930.
    • (1959) J. Am. Chem. Soc. , vol.81 , pp. 2927-2930
    • Dunlap, R.D.1    Bedford, R.D.2    Woodbrey, J.C.3    Furrow, S.D.4
  • 50
    • 0029360211 scopus 로고
    • Isothermal Vapor-Liquid Equilibria for Mixtures of Ethanol, Acetone, and Diisopropyl Ether
    • Lee, M. J.; Hu, C. H. Isothermal Vapor-Liquid Equilibria for Mixtures of Ethanol, Acetone, and Diisopropyl Ether. Fluid Phase Equilib. 1995, 109, 83-98.
    • (1995) Fluid Phase Equilib. , vol.109 , pp. 83-98
    • Lee, M.J.1    Hu, C.H.2
  • 51
    • 0013629824 scopus 로고
    • Excess Enthalpies of Seven Binary Liquid Systems
    • Yan, W. D.; Lin, R.-S.; Yen, W.-H. Excess Enthalpies of Seven Binary Liquid Systems. Thermochim. Acta 1990, 169, 171-184.
    • (1990) Thermochim. Acta , vol.169 , pp. 171-184
    • Yan, W.D.1    Lin, R.-S.2    Yen, W.-H.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.