Conductor-like screening model for real solvents (COSMO-RS)

Progress in Chemistry

Volumn 20, Issue 10, 2008, Pages 1487-1494

  Mu, Tiancheng ^a   Gmehling, Jürgen ^b  

^a RENMIN UNIVERSITY OF CHINA   (China)

^b UNIVERSITY OF OLDENBURG   (Germany)

Author keywords

Chemical engineering thermodynamics; COSMO RS; Fluid phase equilibria; GC COSMO; Modified UNIFAC(Do)

Indexed keywords

EID: 54449090942     PISSN: 1005281X     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Review

References (78)

1. Prausnitz J M, Lichtenthaler R N, de Azevedo E G. Molecular Thermodynamics of Fluid Phase Equilibria, Third edition. Prentice Hall, 1999
2. Gubbins K E, Quirke N. Molecular Simulations and Industrial Applications. Amsterdam: Gordon & Breach, 1996
3. Fredenslund A, Gmehling J, Rasmussen P. Vapor-Liquid Equilibria Using UNIFAC, Amsterdam: Elsevier, 1977
4. Weidlich U, Gmehling J. Ind. Eng. Chem. Res., 1987, 26 (7): 1372-1381
5. Gmehling J, Li J D, Schiller M A. Ind. Eng. Chem. Res., 1993, 32 (1): 178-193
6. Larsen B L, Rasmussen P, Fredenslund A. Ind. Eng. Chem. Res., 1987, 26 (11): 2274-2286
7. Klamt A. J. Phys. Chem., 1995, 99(7): 2224-2235
8. Klamt A, Jonas V, Burger T, Lohrenz J C W. J. Phys. Chem. A, 1998, 102(26): 5074-5085
9. Klamt A, Eckert F. Fluid Phase Equilib., 2000, 172 (1): 43-72
10. Amovilli C, Barone V, Cammi R, et al. Adv. Quantum Chem., 1999, 32: 227-261
11. Tomasi J, Mennucci B, Cammi R. Chem. Rev., 2005, 105(8): 2999-3093
12. Klamt A, Schüürmann G. J. Chem. Soc. Perkin Trans., 1993, 2(5): 799-805
13. Lee C T, Yang W T, Parr R G. Phys. Rev. B, 1988, 37: 785-789
14. Becke A D. J. Chem. Phys., 1993, 98: 5648-5652
15. Lin S T, Sandler S I. Ind. Eng. Chem. Res., 2002, 41(5): 899-913
16. Greneemann H, Gmehling J. Ind. Eng. Chem. Res., 2005, 44 (5): 1610-1624
17. Klamt A, Eckert F, Hornig M, et al. J. Comp. Chem., 2002, 23 (2): 275-281
18. Klamt A, Eckert F, Diedenhofen M. Environ. Toxicol. Chem., 2002, 21 (12): 2562-2566
19. Mehler C, Klamt A, Peukert W. AIChE J., 2002, 48 (5): 1093-1099
20. Schurer G, Peukert W. Adsorption-J. International Adsorption Society, 2005, 11(suppl. 1): 43-47
21. Kolář P, Nakata H, Shen J W, et al. Fluid Phase Equilib., 2005, 228: 59-66
22. Ikeda H, Chiba K, Kanou A, et al. Chem. Pharm. Bull., 2005, 53 (2): 253-255
23. Lin S T, Chang J, Wang S, et al. J. Phys. Chem. A, 2004, 108 (36): 7429-7439
24. Verevkin S P, Emel'yanenko V N. J. Chem. Eng. Data, 2007, 52 (2): 499-510
25. Klamt A, Eckert F, Diedenhofen M, et al. J. Phys. Chem. A, 2003, 107 (44): 9380-9386
26. Bosse D, Bart H J. Ind. Eng. Chem. Res., 2005, 44 (22): 8428-8435
27. Sinnecker S, Rajendran A, Klamt A, et al. J. Phys. Chem. A, 2006, 110 (6): 2235-2245
28. Klamt A. COSMO-RS From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design, Amsterdam: Elsevier, 2005
29. Klamt A, Krooshof G J P, Taylor R. AIChE J., 2002, 48(10): 2332-2349
30. Diedenhofen M, Eckert F, Klamt A. J. Chem. Eng. Data, 2003, 48(3): 475-479
31. Kato R, Gmehling J. J. Chem. Thermodyn., 2005, 37 (6): 603-619
32. Banerjee T, Singh M K, Khanna A. Ind. Eng. Chem. Res., 2006, 45 (9): 3207-3219
33. Banerjee T, Khanna A. J. Chem. Eng. Data, 2006, 51 (6): 2170-2177
34. Palomar J, Ferro V R, Torrecilla J S, et al. Ind. Eng. Chem. Res., 2007, 46: 6041-6048
35. Diedenhofen M, Klamt A, Marshd K, et al. Phys. Chem. Chem. Phye., 2007, 9: 4653-4656
36. Constantinescu D, Klamt A, Geana D. Fluid Phase Equilib., 2005. 231 (2): 231-238
37. Shimoyama Y, Iwai Y, Takada S, et al. Fluid Phase Equilib. , 2006. 243 (1/2): 183-192
38. Panayiotou C. Ind. Eng. Chem. Res., 2003, 42: 1495-1507
39. Vidal M, Rogers W J, Mannan M S. Process Safety and Environmental Protection, 2006, 84 (B1): 1-9
40. Buggert M, Mokrushina L, Smirnova I, et al. Chem. Eng. Tech., 2006, 29 (5): 567-573
41. Mokrushina M, Buggert M, Smimova I, et al. Ind. Eng. Chem. Res., 2007, 46: 6501-6509
42. Niederer, Goss K U. Environ. Sci. Technol., 2007, 41 (10): 3646-3652
43. Eckert F, Klamt A. COSMObase, version C2.1, revision01.04. Leverkusen, Germany: COSMOlogic KG, 2004
44. Jones R, Connolly P C, Klamt A, et al. J. Chem. Info. Comp. Sci., 2005, 45 (5): 1337-1342
45. Wichmann K, Diedenhofen M, Klamt A. J. Chem. Info. Comp. Sci., 2007, 47 (1): 228-233
46. Thormann M, Klamt A, Hornig M, et al. J. Chem. Info. Comp. Sci., 2006, 46(3): 1040-1053
47. Fermeglia M, Braiuca P, Gardossi L, et al. J. Biotechnol. Prog., 2006, 22: 1146-1152
48. Spuhl O, Arlt W. Ind. Eng. Chem. Res., 2004, 43: 852-861
49. Mullins E, Oldland R, Liu Y A, et al. Ind. Eng. Chem. Res., 2006, 45:4389-4415
50. Hornig M, Klamt A. J. Chan. Info. Camp. Sci., 2005, 45: 1169-1177
51. Mu T C, Rarey J, Gmehling J. AIChE J., 2007, 53(12): 3231-3240
52. Nannoolal Y, Rarey J, Ramjugernath D, et al. fluid Phase Equilib., 2004, 226: 45-63
53. Ouni T, Zaytsera A, Uusi-Kyyny P, et al. Fluid Phase Equilib., 2005. 232(1/2): 90-99
54. Erlin S, Znytsera A, Uusi-Kyyny P, et al. J. Chem. Eng. Data, 2006, 51 (4): 1372-1376
55. Sapei E, Zaytowa A, Uusi-Kyyny P, et al. J. Chem. Eng. Data, 2006, 51 (6): 2203-2208
56. Sapei E, Zaytseva A, Uusi-Kyyny P, et al. J. Chem. Eng. Data, 2007, 52 (1): 192-198
57. Sapei E, Zaytseva A, Uusi-Kyyny P, et al. J. Chem. Eng. Data, 2007, 52 (2): 571-576
58. Sapei E, Zayteeva A, Uusi-Kyyny P, et al. Fluid Phase Equilib., 2007, 252 (1/2): 130-136
59. Dell'Era C, Zaytseva A, Uuri-Kyyny P, et al. Fluid Phase Equilib., 2007, 254 (1/2): 49-59
60. [2008-07-20]http://unifac.ddbst.de/Default.htm
61. Wang S, Stubbs J M, Siepmann J I, et al. J. Phys. Chem. A, 2005, 109(49): 11285-11294
62. Truong T N, Stefanovich E V. Chem. Phys. Lett., 1995, 240 (4): 253-260
63. Barone V, Cossi M. J. Phys. Chem. A, 1998, 102(11): 1995-2001
64. Schafer A, Klamt A, Sattel D, et al. Phys. Chem. Chem. Phys., 2000, 2(10): 2187-2193
65. Stewart J J P. HOPAC program package, (MOPAC7), QCPE-NO. 455, 1993;
66. Stewart J J P. MOPAC93, Fujitsu Ltd. Tokyo, Japan, 1993
67. Andzelm J, Kolmel C, Klamt A. J. Chem. Phys., 1995, 103 (21): 9312-9320
68. Baldridge K, Klamt A. J. Chem. Phys., 1997, 106(16): 6622-6633
69. Dortmund Data Bank and DDB Software Package, DDBST GmbH, Oldenburg, Germany, 2006 (http://www.ddbst.de)
70. Frisch M J, Trucks G W, Pople J A, et al. Gaussian 03 Revision C02. Wallingford CT: Gaussian, 2004
71. Weigend F, Häser M. Theo. Chem. Acc., 1997, 97(1/4): 331-340
72. Weigend F, Häser H, Patselt H, et al. Chem. Phys. Lett.; 1998, 294(1/3): 143-152
73. Ahlrichs R, Bar M, Häser M, et al. Chem. Phys. Lett., 1989, 162(3): 165-169
74. Becke A D. Phys. Rev. A, 1988, 38(6): 3098-3100
75. Perdew J P. Phys. Rev. B, 1986, 33(12): 8822-8824
76. Schafer A, Huber C, Ahlrichs R. J. Chem. Phys., 1994, 100 (8): 5829-5835
77. Mu T C, Rarey J, Gmehling J. Ind. Eng. Chem. Res., 2007, 46: 6612-6629
78. Jakob A, Grenserman H, Lohnen J, et al. Ind. Eng. Chem. Res., 2006, 45 (23): 7924-7933