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Progress in Chemistry 2006, Vol. 18 Issue (09): 1188-1193 Previous Articles   Next Articles

Special Issue: 计算化学

• Review •

The Application of Computer－Aided Molecular Design in Selecting Solvents for Extractive Distillation

Haihua Song*;Jing Song   

  1. School of Chemical Engineering, Tianjin University, Tianjin 300072, China
  • Received: Revised: Online: Published:
  • Contact: Haihua Song
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Extractive distillation is an important and useful technique for separating close boiling and azeotropic liquid mixtures. The selection of appropriate solvents for extractive distillation is the key to improve the production capacity and reduce the energy consumption. Computer-aided molecular design (CAMD) is on the basis of property estimate method , generating a set of solvent molecular structures with desirable properties and screening the candidate molecules. There are three main CAMD approaches : generation-and-test , mathematical optimization , and combinatorial optimizations. The generation-and-test usually implements heuristics or knowledge-based methods to combat combinatorial explosion of group combinations , can't guarantee the quality of the results. The mathematical optimization approach ,which includes MINLP (mixed-integer nonlinear programming) and MILP (mixed-integer linear programming) problems ,has been applied to the nonlinear or linear structure-property correlations , but exact expression of the structure-property correlations may be very difficult or even impossible. Thus , the third approach , combinatorial optimization such as genetic algorithm(GA) and simulated annealing (SA) , is implemented in CAMD and can easily handle combinatorial complexity of the molecular design. In this paper , the principle of three approaches is depicted , and a comparison among three approaches is made. Furthermore , the major encounter problems in the industrialization of the selection of solvents are also discussed.
Key words: computer-aided molecular design, group contribution methods, extractive distillation, solvent

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[ 1 ] Kim K J , Diwekar U M. Ind. Eng. Chem. Res. , 2002 , 41 :4479 —4488
[ 2 ] Wu W Y, Diwekar U M. Ind. Eng. Chem. Res. , 2005 , 44 :4061 —4067
[ 3 ] Wu W Y, Diwekar U M. Ind. Eng. Chem. Res. , 2005 , 44 :7138 —7146
[ 4 ] Dyk B V , Nieuwoudt I. Ind. Eng. Chem. Res. , 2000 , 39 :1423 —1429
[ 5 ] Lei Z G, Wang H Y, et al . Computers Chem. Eng. , 2002 , 26 :1213 —1221
[ 6 ] Hostrup M, Harper P , Gani R. Computers Chem. Eng. , 1999 ,23 : 1395 —1414
[ 7 ] Langston P , Hilal N , Shingfield S , et al . Chemical Engineering and Processing , 2005 , 44 : 345 —351
[ 8 ] Lei Z G, Wang H Y, Zhou R Q , et al . Chemical Engineering Journal , 2002 , 87 : 149 —156
[ 9 ] Pretel E J , López P A , Bottini S B , Brignole E A. AICHE J . ,1994 , 40(8) : 1349 —1360
[10] 宋海华(Song H H) , 孙伟(Sun W) , 王秀丽(Wang X L) 等.化学工业与工程(Chemical Industry and Engineering) , 2002 ,19(1) : 83 —88
[11] 雷志刚(Lei Z G) , 王洪有(Wang H Y) , 许峥(Xu Z) 等. 化工进展(Chenmical Industry and Engineering Progress) , 2001 ,20(9) : 6 —9
[12] 徐明忠( Xu M Z) . 许昌师专学报(Journal of Xuchang Teachers College) , 1997 , 16(1) : 31 —34
[13] Jψgensen S S , Kolbe B , Gmehiling J , et al . Ind. Eng. Chem.Process , 1979 , 18 : 714 —722
[14] Gmehiling J , Li J D , Schiller M. Ind. Eng. Chem. Process ,1993 , 32 : 178 —193
[15] Joback K G, Reid R C. Chemical Engineering Communications ,1987 , 57 : 233 —243
[16] Constantinou L , Gani R. AICHE J . , 1994 , 40 : 1697 —1709
[17] Marrero J , Gani R. Fluid Phase Equilibria , 2001 , 34 : 183 —208
[18] Constantinou L , Bagherpour K, Gani R , et al . Computers Chem.Eng. , 1996 , 20 : 685 —702
[19] Gani R , Brignole E A. Fluid Phase Equilibria , 1983 , 13 : 331 —340
[20] Brignole E A , Bottini S , Gani R. Fluid Phase Equilibria , 1986 ,29 : 125 —132
[21] Gani R , Nielsen B , Fredenslund A. AICHE J . , 1991 , 37 (9) :1318 —1332
[22] Joback K G, Stephanopoulos G. Proceedings of FOCAPD’89.Snowmass , 1989. 363 —387
[23] Cismondi M, Brignole E A. Ind. Eng. Chem. Res. , 2004 , 43 :784 —790
[24] Harper P M, Gani R , Kolar P , Ishikawa T. Fluid Phase Equilibria , 1999 , 337 —347
[25] Harper P M, Gani R. Computers and Chemical Engineering ,2000 , 24 : 677 —683
[26] 杨振生(Yang Z S) , 李春利(Li C L) , 吴锦元(Wu J Y) . 计算机与应用化学(Computers and Applied Chemistry) , 2001 ,18(5) : 553 —557
[27] Odele O , Macchietto S. Fluid Phase Equilibria , 1993 , 82 : 47 —54
[28] Duvedi A P , Achenie L E K. Chem. Eng. Sci . , 1996 , 51(15) :3727 —3739
[29] Churi N , Achenie L E K. Ind. Eng. Chem. Res. , 1996 , 35 :3788 —3794
[30] Karunanithi A T , Achenie E K, Gani R. Ind. Eng. Chem.Res. , 2005 , 44 : 4785 —4797
[31] Ostrovsky G M, Achenie L E K, Sinha M. Computer and Chemistry , 2002 , 26 : 645 —660
[32] Wang Y P , Ahenie L E K. Computers and Chemical Engineering ,2002 , 26 : 1415 —1425
[33] 胡军(Hu J ) , 倪力军(Ni L J ) 等. 计算机与应用化学(Computers and Applied Chemistry) , 1997 , 14(2) : 87 —90
[34] Friedler F , Fan L T , Kalotai L , et al . Computers Chem. Eng. ,1998 , 22 : 809 —817
[35] Marcoulaki E C , Kokossis A C. Computers Chem. Eng. , 1998 ,22 : S11 —S18
[36] Ourique J E , Telles A S. Computers Chem. Eng. , 1998 , 22 :S615 —S618
[37] Marcoulaki E C , Kokossis A C. Chemical Engineering Science ,2000 , 55 : 2529 —2546
[38] Marcoulaki E C , Kokossis A C. Chemical Engineering Science ,2000 , 55 : 2547 —2561
[39] Marcoulaki E C , Kokossis A C , Batzias F A. Computers Chem.Eng. , 2000 , 24 : 705 —710
[40] 李春利(Li C L) , 郭章红(Guo Z H) , 杨振生( Yang Z S) .化学工业与工程(Chemical Industry and Engineering) , 2002 ,2 : 113 —118
[41] Venkatasubramanian V , Chan K, Caruthers J M. Computers Chem. Eng. , 1994 , 18 : 833 —844
[42] Sinha M, Achenie L E K, Ostrovsky G M. Computers Chem.Eng. , 1999 , 23 : 1381 —1394
[43] Kim J , Diwekar M. Ind. Eng. Chem. Res. , 2002 , 41 : 1276 —1284
[44] Kim J , Diwekar M. Ind. Eng. Chem. Res. , 2002 , 41 : 1285 —1296
[45] Lehmann A , Maranas C D. Ind. Eng. Chem. Res. , 2004 , 43 :3419 —3432
[46] Sandler S I. Fluid Phase Equilibria , 2003 , 210 : 147 —160
[47] Gani R , Constable D. Computers Chem. Eng. , 2005 , 29 :1661 —1676
[48] Lin B , Chavali S , Camarda K, et al . Computers Chem. Eng. ,2005 , 29 : 337 —347
[49] Pistikopoulos E N , Stefanis S K. Computers Chem. Eng. , 1998 ,22 : 713 —733
[50] Buxton A , Livingston A G, Pistikopoulos E N. AICHEJ . , 1999 ,45 : 817 —843
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