Multicomponent liquid-liquid equilibria prediction for aromatic extraction systems using COSMO-RS

Industrial and Engineering Chemistry Research

Volumn 46, Issue 4, 2007, Pages 1292-1304

  Banerjee, Tamal ^a   Sahoo, Ranjan Kumar ^a   Rath, Swagat S ^a   Kumar, Rakesh ^a   Khanna, Ashok ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC COMPOUNDS; COMPUTATION THEORY; EXTRACTION; MATHEMATICAL MODELS; MOLECULAR INTERACTIONS; STATISTICAL MECHANICS;

EXTRACTION SYSTEMS; LIQUID-LIQUID EQUILIBRIA (LLE); UNIFAC MODELS;

PHASE EQUILIBRIA;

AROMATIC COMPOUNDS; COMPUTATION THEORY; EXTRACTION; MATHEMATICAL MODELS; MOLECULAR INTERACTIONS; PHASE EQUILIBRIA; STATISTICAL MECHANICS;

EID: 33847666435     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie060647d     Document Type: Article

References (48)

1. Mukhopadhyaya, M.; Pathak, A. S. L-L-E data for aromatics extraction calculations using a modified UNIFAC model. Ind. Eng. Chem. Process Des. Dev. 1986, 25, 733-736.
2. Klamt, A.; Schüürmann, G. COSMO: A New Approach to Dielectric Screening in Solvents with Explicit Expressions for the Screening Energy and Its Gradient. J. Chem. Soc., Perkin Trans. II 1993, 799-805.
3. Klamt, A. Conductor Like Screening Model for Real Solvents: A new Approach to the quantitative calculation of solvation phenemona. J. Phys. Chem. 1995, 99, 2224-2235.
4. Klamt, A. COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design, 1st Edition; Elsevier: Amsterdam, 2005.
5. Klamt, A.; Eckert, F. Fast solvent screening via quantum chemistry: COSMO-RS approach. AIChE J. 2002, 48, 369-385.
6. 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.
7. Grensemann, H.; Gmehling, J. Performance of a Conductor-Like Screening Model for Real Solvents Model in Comparison to Classical Group Contribution Methods. Ind. Eng. Chem. Res. 2005, 44, 1610-1624.
8. Spuhl, O.; Arlt, W. COSMO-RS Predictions in Chemical Engineering-A Study of the Applicability to Binary VLE. Ind. Eng. Chem. Res. 2004, 43, 852-861.
9. 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.
10. Klamt, A.; Eckert, F. Validation of the COSMO-RS Method: Six Binary Systems. Ind. Eng. Chem. Res. 2001, 40, 2371-2378.
11. Domańska, U.; Pobudkowska, A.; Eckert, F. Liquid-liquid equilibria in the binary systems (1,3-dimethylimidazolium, or 1-butyl-3-methylimidazolium methyl sulfate + hydrocarbons). Green Chem. 2006, 3, 268-276.
12. Banerjee, T.; Singh, M. K.; Khanna, A. Prediction of Binary VLE for Imidazolium Based Ionic Liquid Systems Using COSMO-RS. Ind. Eng. Chem. Res. 2006, 45, 3207-3219.
13. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision B.05; Gaussian, Inc.: Wallingford, CT, 2004.
14. Perdew, J. P. Density-functional approximation for the correlation energy of the inhomogeneous electron gas. Phys. Rev. B 1986, 33, 8822-8824.
15. 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.
16. Sosa, C. J.; Andzelm, B. C.; Elkin, E.; Wimmer, K.; Dobbs, D.; Dixon, D. A. A local density functional study of the structure and vibrational frequencies of molecular transition-metal compounds. J. Phys. Chem. 1992, 96, 6630-6636.
17. Bondi, A. Physical Properties of Molecular Crystals, Liquids and Glasses; Wiley: New York, 1968.
18. Seader, J. D.; Henley, E. J. Separation Process Principles; Wiley: New York, 1998; p 196.
19. Cassell, G. W.; Durai, N.; Westerberg, A. W. Liquid-Liquid Equilibrium of Sulfolane-Benzene-Pentane and Sulfolane-Toluene-Pentane. Ind. Eng. Chem. Res. 1989, 28, 1369-1374.
20. Fré, R. M. D.; Verhoeye, L. A. Phase Equilibria in Systems Composed of an Aliphatic and an Aromatic Hydrocarbon and Sulfolane. J. Appl. Chem. Biotechnol. 1976, 26, 469-487.
21. Hassan, M. S.; Fahim, M. A. Correlation of Phase Equilibria of Naphtha Reformate with Sulfolane. J. Chem. Eng. Data 1988, 33, 162-165.
22. Rappel, R.; Góis, L. M. N.; Mattedi, S. Liquid-Liquid equilibria data for systems containing aromatic + nonaromatic + sulfolane at 308.15 and 323.15 K. Fluid Phase Equilib. 2002, 202, 263-276.
23. Chen, J.; Duan, L.; Mi, J.; Fei, W.; Li, Z. Liquid-Liquid equilibria of multi-component systems including n-hexane, n-octane, benzene, toluene, xylene and sulfolane at 198.15 K and atmospheric pressure. Fluid Phase Equilib. 2000, 173, 109-119.
24. Rawat, B. S.; Gulati, I. B. Liquid-Liquid Equilibria Studies for Separation of Aromatics. J. Appl. Chem. Biotechnol. 1976, 26, 425-435.
25. Rawat, B. S.; Prasad, G. Liquid-Liquid Equilibria for Benzene-n-Heptane Systems with Triethylene Glycol, Tetraethylene Glycol, and Sulfolane Containing Water at Elevated Temperatures. J. Chem. Eng. Data 1980, 25, 227-230.
26. Chen, J.; Li, Z.; Duan, L. Liquid-Liquid Equilibria of Ternary and Quaternary Systems Including Cyclohexane, 1-Heptene, Benzene, Toluene, and Sulfolane at 298.15 K. J. Chem. Eng. Data 2000, 45, 689-692.
27. Mohsen-Nia, M.; Modarress, H.; Doulabi, F.; Bagheri, H. Liquid-liquid equilibria for ternary mixtures of (solvent + aromatic hydrocarbon + alkane). J. Chem. Thermodyn. 2005, 37, 1111-1118.
28. Letcher, T. M.; Redhi, G. G.; Radioff, S. E. Liquid-Liquid Equilibria of the Ternary Mxtures with Sulfolane at 303.15 K. J. Chem. Eng. Data 1996, 41, 634-638.
29. Lee, S.; Kim, H. Liquid-Liquid Equilibria for the Ternary Systems Sulfolane + Octane + Benzene, Sulfolane + Octane + Toluene, and Sulfolane + Octane + p-Xylene. J. Chem. Eng. Data 1995, 40, 499-503.
30. Lin, W.; Kao, N. Liquid-Liquid Equilibria of Octane + (Benzene or Toluene or m-Xylene) + Sulfolane at 323.15, 348.15, and 373.15 K. J. Chem. Eng. Data 2002, 47, 1007-1011.
31. 6-isomers + sulfolane + toluene at 298.15 K. Fluid Phase Equilib. 1991, 64, 291-303.
32. Chen, J.; Mi, J.; Fei, W.; Li, Z. Liquid-Liquid Equilibria of Quaternary and Quinary Systems Including Sulfolane at 298.15 K. J. Chem. Eng. Data 2001, 46, 169-171.
33. Cassell, G. W.; Hassan, M. M.; Hines, A. L. Liquid-Liquid Equilibria for the Hexane-Benzene-Dimethyl Sulfoxide Ternary System. J. Chem. Eng. Data 1989, 34, 328-331.
34. Sørenson, J. M.; Arlt, W. Liquid-Liquid Equilibrium Data Collection; DECHEMA Chemistry Data Series, Vol. 5, Parts 2 and 3; Deutsche Gesellschaft fur Chemisches Apparatewesen (DECHEMA): Frankfurt/Main, Germany, 1980.
35. Radwan, G. M.; Al-Muhiaseb, S. A.; Fahim, M. A. Liquid-Liquid equilibria for the extraction of aromatics from naphtha reformate by dimethylformamide/ ethylene glycol mixed solvent. Fluid Phase Equilib. 1997, 129, 175-186.
36. Hughes, M. A.; Haoran, Y. Liquid-Liquid Equilibria for Separation of Toluene from Heptane by Benzyl Alcohol Tri(ethylene glycol) Mixtures. J. Chem. Eng. Data 1990, 35, 467-471.
37. Al-Qattan, M. A.; Al-Sahhaf, T. A.; Fahim, M. A. Liquid-Liquid Equilibria in Some Binary and Ternary Mixtures with Tetraethylene Glycol. J. Chem. Eng. Data 1994, 39, 111-113.
38. 17) + propylbenzene + NMP mixtures at temperatures between 298 and 328 K. Fluid Phase Equilib. 2005, 231, 163-170.
39. Ahmad, S. A. LLE experimentation parameter estimation and validation for aromatic extraction systems, Ph.D. Thesis, Indian Institute of Technology, Kanpur, India, 2003.
40. Radwan, G. M.; Al-Muhtaseb, S. A.; Dowaidar, A. M.; Fahim, M. A. Extraction of Aromatics from Petroleum Naphtha Reformate by a 1-Cyclohexyl-2-pyrrolidone/Ethylene Carbonate Mixed Solvent. Ind. Eng. Chem. Res. 1997, 36, 414-418.
41. Mohsen-Nia, M.; Mohammed Doulabi, F. S. Liquid-liquid equilibria for mixtures of (ethylene carbonate + aromatic hydrocarbon + cyclohexane). Thermochim. Acta 2006, 445, 82-85.
42. Salem, A. B. S. H. Liquid-Liquid equilibria for the systems triethylene glycol-toluene-heptane, propylene carbonate-toluene-heptane, and propylene carbonate-o-xylene-heptane. Fluid Phase Equilib. 1993, 86, 351-361.
43. Letcher, T. M.; Zondi, S.; Naicker, P. K. Liquid-Liquid equilibria for mixtures of (Furfural + an Aromatic Hydrocarbon + an Alkane) at T = 298.15 K. J. Chem. Eng. Data 2003, 48, 23-28.
44. Morawski, P.; Letcher, T. M.; Naicker, P. K. Liquid-Liquid Equilibria for Mixtures of (Furfural + a Chlorinated Aromatic Compound + an Alkane) at T = 298.15 K. J. Chem. Eng. Data 2003, 48, 822-826.
45. Letcher, T. M.; Naicker, P. K. Liquid-Liquid Equilibria for Mixtures of an Alkane + an Aromatic Hydrocarbon + 1,4-Dicyanobutane at 298.15 K. J. Chem. Eng. Data 2000, 45, 104-109.
46. Morawski, P.; Letcher, T. M.; Naicker, P. K. Liquid-Liquid Equilibria for Mixtures of (Furfuryl Alcohol + an Aromatic Hydrocarbon + Alkane) at T = 298.15 K. J. Chem. Eng. Data 2002, 47, 1453-1456.
47. Magnussen, T.; Rasmussen, P.; Fredenslund, A. UNTFAC Parameter Table for Prediction of Liquid-Liquid Equilibria. Ind. Eng. Chem. Process Des. Dev. 1981, 20, 331-339.
48. Fraser, G. T.; Xu, H. L.; Suenram, R. D.; Lugez, L. C. Rotational Spectra of four of the five conformers of 1-pentene. J. Chem. Phys. 2000, 112, 6209-6217.