Evaluation of the nonrandom hydrogen bonding (NRHB) theory and the simplified perturbed-chain-statistical associating fluid theory (sPC-SAFT). 1. Vapor-liquid equilibria

Industrial and Engineering Chemistry Research

Volumn 47, Issue 15, 2008, Pages 5636-5650

  Grenner, Andreas ^a   Tsivintzelis, Ioannis ^a   Economou, Ioannis G ^a,b   Panayiotou, Costas ^c   Kontogeorgis, Georgios M ^a  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^b INSTITUTE OF NANOSCIENCE AND NANOTECHNOLOGY   (Greece)

^c ARISTOTLE UNIVERSITY OF THESSALONIKI   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN; HYDROGEN BONDS; MIXTURES; NONMETALS; PARAMETER ESTIMATION; PHASE EQUILIBRIA; STANDARDS; STATISTICAL METHODS; SYNTHETIC APERTURES; VAPORS;

ASSOCIATING FLUIDS; COMPONENT PARAMETERS; CROSS-ASSOCIATION; DENSITY DATA; EXPERIMENTAL DATA; HYDROGEN BONDINGS; MODELING APPROACHES; PC-SAFT; SELF-ASSOCIATING FLUIDS; STATISTICAL ASSOCIATING FLUID THEORY; VAPOR-LIQUID EQUILIBRIA; VAPOR-LIQUID EQUILIBRIUM; VAPOR-PRESSURE;

FLUIDS;

EID: 49549119758     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie071381t     Document Type: Article

References (40)

1. Panayiotou, C.; Pantoula, M.; Stefanis, E.; Tsivintzelis, I.; Economou, I. G. Nonrandom Hydrogen-Bonding Model of Fluids and Their Mixtures. 1, Pure Fluids. Ind. Eng. Chem. Res. 2004, 43, 6592.
2. Panayiotou, C.; Tsivintzelis, I.; Economou, I. G. Nonrandom Hydrogen-Bonding Model of Fluids and Their Mixtures. 2. Multicomponent Mixtures. Ind. Eng. Chem. Res. 2007, 46, 2628.
3. Panayiotou, C.; Vera, J. H. Statistical Thermodynamics of R-Mer Fluids and Their Mixtures. Polymer J. 1982, 14, 681.
4. Panayiotou, C.; Sanchez, I. C. Hydrogen-Bonding in Fluids - An Equation-of-State Approach. J. Phys. Chem. 1991, 95, 10090.
5. Tsivintzelis, I.; Spyriouni, T.; Economou, I. G. Modeling of Fluid Phase Equilibria with Two Thermodynamic Theories: Non-Random Hydrogen Bonding (NRHB) and Statistical Associating Fluid Theory (SAFT). Fluid Phase Equilib. 2007, 253, 19.
6. 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.
7. von Solms, N.; Michelsen, M. L.; Kontogeorgis, G. M. Computational and Physical Performance of a Modified PC-SAFT Equation of State for Highly Asymmetric and Associating Mixtures. Ind. Eng. Chem. Res. 2003, 42, 1098.
8. von Solms, N.; Kouskoumvekaki, I. A.; Michelsen, M. L.; Kontogeorgis, G. M. Capabilities, Limitations and Challenges of a Simplified PC-SAFT Equation of State. Fluid Phase Equilib. 2006, 241, 344.
9. von Solms, N.; Michelsen, M. L.; Kontogeorgis, G. M. Applying Association Theories to Polar Fluids. Ind. Eng. Chem. Res. 2004, 43, 1803.
10. von Solms, N.; Michelsen, M. L.; Kontogeorgis, G. M. Prediction and Correlation of High-Pressure Gas Solubility in Polymers with Simplified PC-SAFT. Ind. Eng. Chem. Res. 2005, 44, 3330.
11. Grenner, A.; Kontogeorgis, G. M.; von Solms, N.; Michelsen, M. L. Application of PC-SAFT to Glycol Containing Systems - PC-SAFT Towards a Predictive Approach. Fluid Phase Equilib. 2007, 261, 248.
12. Grenner, A.; Kontogeorgis, G. M.; von Solms, N.; Michelsen, M. L. Modeling Phase Equilibria of Alkanols with the simplified PC-SAFT Equation of State and Generalized Pure Compound Parameters. Fluid Phase Equilib. 2007, 258, 83.
13. Danner, R. P.; Gess, M. A. A Data-Base Standard for the Evaluation of Vapor-Liquid-Equilibrium Models. Fluid Phase Equilib. 1990, 56, 285.
14. Fredenslund, A.; Sorensen, M. J. Group Contribution Estimation Methods. In Models for Thermodynamic and Phase Equilibria Calculations; Sandler, S., Ed.; Marcel Dekker Inc.: New York, 1994.
15. Panayiotou, C. The QCHB Model of Fluids and their Mixtures. J. Chem. Thermodyn. 2003, 35, 349.
16. Stefanis, E.; Tsivintzelis, L.; Panayiotou, C. The Partial Solubility Parameters: An Equation-of-State Approach. Fluid Phase Equilib. 2006, 240, 144.
17. Carnahan, N. F.; Starling, K. E. Equation of State for Nonattracting Rigid Spheres. J. Chem. Phys. 1969, 51, 635.
18. Gross, J.; Sadowski, G. Application of the Perturbed-Chain SAFT Equation of State to Associating Systems. Ind. Eng. Chem. Res. 2002, 41, 5510.
19. Tihic, A.; Kontogeorgis, G. M.; von Solms, N.; Michelsen, M. L. Applications of the Simplified Perturbed-Chain SAFT Equation of State Using an Extended Parameter Table. Fluid Phase Equilib. 2006, 248, 29.
20. Tihic, A. Private communication, 2007.
21. Grenner, A.; Schmelzer, J.; von Solms, N.; Kontogeorgis, G. M. Comparison of Two Association Models (Elliott-Suresh-Donohue and simplified PC-SAFT) for Complex Phase Equilibria of Hydrocarbon-Water and Amine-Containing Mixtures. Ind. Eng. Chem. Res. 2006, 45, 8170.
22. Daubert, T, E.; Danner, R. P. Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation; Hemisphere: New York, 2003.
23. Prausnitz, J. M. L. R. N.; de Azevedo, E. G. Molecular Thermodynamics of Fluid Phase Equilibria; Prentice-Hall, Inc.: Upper Saddle River, NJ, 1986.
24. Kleiner, M.; Sadowski, G. Modeling of Polar Systems Using PCP-SAFT: An Approach to Account for Induced-Association Interactions. J. Phys. Chem. B 2007, 111, 15544.
25. Folas, G. K.; Kontogeorgis, G. M.; Michelsen, M. L.; Stenby, E. H. Application of the Cubic-Plus-Association (CPA) Equation of State to Complex Mixtures with Aromatic Hydrocarbons. Ind. Eng. Chem. Res. 2006, 45, 1527.
26. Cai, Z. L.; Reimers, J. R. The First Singlet (n,pi*) and (pi,pi*) Excited States of the Hydrogen-Bonded Complex Between Water and Pyridine. J. Phys. Chem. A 2002, 106, 8769.
27. Scatchard, G.; Wood, S. E.; Mochel, J. M. Vapor-Liquid Equilibrium. III. Benzene + Cyclohexane Mixtures. J. Phys. Chem. 1939, 43, 119.
28. Wisniewska, B.; Gregorowicz, J.; Malanowski, S. Development of a Vapor-Liquid-Equilibrium Apparatus to Work at Pressures up to 3 Mpa. Fluid Phase Equilib. 1993, 86, 173.
29. Edwards, J.; Rodrigue, Ji. Thermodynamics of System n-Decane-Acetone. 1. Monatsh. Chem. 1969, 100, 2066.
30. Messow, U.; Doye, U.; Kuntzsch, S.; Kuchenbecker, D. Thermodynamics of Solvent-Paraffin Systems. 5. Acetone-Decane, Acetone-Dodecane, Acetone-Tetradecane and Acetone-Hexadecane Systems. Z Phys. Chem. (Leipzig) 1977, 258, 90.
31. Gutsche, B.; Knapp, H. Isothermal Measurements of Vapor Liquid Equilibria for 3 Normal-Alkane Chloroalkane Mixtures. Fluid Phase Equilib. 1982, 8, 285.
32. Sameshima, J. On the System Acetone-Ethyl Ether. J. Am. Chem. Soc. 1918, 40, 1482.
33. Tamir, A.; Apelblat, A.; Wagner, M. An Evaluation of Thermodynamic Analyses of the Vapor-Liquid-Equilibria in the Ternary-System Acetone-Chloroform-Methanol and Its Binaries. Fluid Phase Equilib. 1981, 6, 113.
34. Wilsak, R. A.; Campbell, S. W.; Thodos, G. Vapor-Liquid-Equilibrium Measurements for the Methanol Acetone System at 372.8 K, 397.7 K and 422.6 K. Fluid Phase Equilib. 1986, 28, 13.
35. Udovenko, V. V.; Frid, T. B. O Teplotakh Ispareniya Binamykh Smesei. 2. Zh. Fiz. Khim. 1948, 22, 1135.
36. Morachevskii, A. G.; Komarova, E. G. Investigation of Solution-Vapor Equilibrium in the Benzene-Cyclohexane-Methyl Alcohol System. Vestn. Leningr. Univ. 1957, 12, 118.
37. Strubl, K.; Svoboda, V.; Holub, R.; Pick, J. Liquid-Vapour Equilibrium. 14. Isothermal Equilibrium and Calculation of Excess Functions in Systems Methanol-Cyclohexane and Cyclohexane-Propanol. Collect. Czech. Chem. Commun. 1970, 35, 3004.
38. Tamir, A.; Dragoescu, C.; Apelblat, A.; Wisniak, J. Heats of Vaporization and Vapor Liquid Equilibria in Associated Solutions Containing Formic Acid, Acetic Acid, Propionic Acid and Carbon Tetrachloride. Fluid Phase Equilib. 1983, 10, 9.
39. Griswold, J.; Wong, S. Y. Phase Equilibria of the Acetone-Methanol-Water System from 100°C into the Critical Region. Chem. Eng. Prog. Symp. Ser. 1952, 48, 18.
40. 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.