English
往期目录
新闻公告
More
化学进展 2008, Vol. 20 Issue (10): 1487-1494 前一篇   后一篇

• 综述与评论 •

真实溶剂似导体屏蔽模型(COSMO-RS)*

牟天成1** Jürgen Gmehling2   

  1. (1. 中国人民大学化学系 北京 100872; 2. Department of Industrial Chemistry, University of Oldenburg, Oldenburg D-26111, Germany)

  • 收稿日期:2007-11-16 修回日期:2007-12-12 出版日期:2008-10-24 发布日期:2008-10-25
  • 通讯作者: 牟天成
下载PDF ( 2647 ) 引用
导出 被引次数 ( 4 )

Conductor-like Screening MOdel for Real Solvents (COSMO-RS)

Mu Tiancheng1** Jürgen Gmehling2   

  1. (1. Department of Chemistry, Renmin University of China, Beijing 100872, China; 2. Department of Industrial Chemistry, University of Oldenburg, Oldenburg D-26111, Germany)
  • Received:2007-11-16 Revised:2007-12-12 Online:2008-10-24 Published:2008-10-25
  • Contact: Tiancheng Mu

真实溶剂似导体屏蔽模型（COSMO-RS, Conductor-like screening model for real solvents）是Klamt等人在连续介质溶剂化模式COSMO的基础上，结合统计力学方法发展起来的定量计算溶剂化现象的新方法。本文简单介绍了COSMO-RS的基本原理、概念，以及应用该模式的基本步骤。综述了COSMO-RS应用于离子性化合物、聚合物溶液体系、高温高压体系以及预测复杂生物体系的分配系数和药物设计的进展。评述了简化分子表面屏蔽电荷分布计算的COSMOfrag和GC-COSMO （group contribution COSMO）方法，对不同版本的COSMO-RS之间以及其与基团贡献方法的对比研究也作了详细的讨论，并指出了COSMO-RS的不足之处和进一步发展该模式的建议。

关键词： COSMO-RS, 化工热力学, 流体相平衡, modified UNIFAC(Do), GC-COSMO
COSMO-RS (conductor-like screening model for real solvents) is a modern quantum chemical method for the calculation of solvent effects based on a solvation model (COSMO) combined with a statistical mechanical treatment of inter-segment contacts. The principal theory of COSMO-RS, the basic concept used in the model and the procedure to apply the model are described in detail in the first part of this review. Then the application of the model to ionic liquids, polymer solutions, high pressure and high temperature fluids is reviewed. After that, different applications of COSMO-RS to predict the partition coefficients of various complex systems, such as biological systems are reviewed, followed by methods to simplify the calculation of the molecular-specific surface screening charge density distribution (COSMOfrag and GC-COSMO(group contribution COSMO)). A comparison of the results of the different COSMO-RS versions with sigma profiles based on different model chemistries and group contribution models such as UNIFAC and modified UNIFAC(Do) is presented. The deficiencies of COSMO-RS and strategies for improvement are discussed and possible revisions are proposed. An outlook on the future development of COSMO-RS is given in the last part of this review.
Key words: COSMO-RS, chemical engineering thermodynamics, fluid phase equilibria, modified UNIFAC(Do), GC-COSMO

中图分类号: 

()

[ 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] Grensemann 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] Koláˇr 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. AIChEJ . , 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.Phys. , 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, Smirnova I , et al . Ind. Eng. Chem.Res. , 2007 , 46 : 6501 —6509
[42] Niederer C , Goss KU. Environ. Sci . Technol . , 2007 , 41 (10) :3646 —3652
[43] Eckert F , Klamt A. COSMObase , version C2. 1 , revision 01104.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 YA , et al . Ind. Eng. Chem. Res. ,2006 , 45 : 4389 —4415
[50] Hornig M, Klamt A. J . Chem. Info. Comp. 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 , Zaytseva A , Uusi-Kyyny P , et al . Fluid Phase Equilib. ,2005 , 232 (1/2) : 90 —99
[54] Erlin S , Zaytseva A , Uusi-Kyyny P , et al . J . Chem. Eng. Data ,2006 , 51 (4) : 1372 —1376
[55] Sapei E , Zaytseva 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 , Zaytseva A , Uusi-Kyyny P , et al . Fluid Phase Equilib. ,2007 , 252 (1P2) : 130 —136
[59] DellpEra C , Zaytseva A , Uusi-Kyyny P , et al . Fluid Phase Equilib. , 2007 , 254 (1P2) : 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. MOPAC program package , (MOPAC7) , QCPE N0. 455 , 1993 ; Stewart J J P. MOPAC93 , Fujitsu Ltd. Tokyo ,Japan , 1993
[66] AndzelmJ , Kolmel C , Klamt A. J . Chem. Phys. , 1995 , 103(21) : 9312 —9320
[67] Baldridge K, Klamt A. J . Chem. Phys. , 1997 , 106 ( 16) :6622 —6633
[68] Dortmund Data Bank and DDB Software Package , DDBST GmbH ,Oldenburg , Germany , 2006 (http://www.ddbst.de)
[69] Frisch M J , Trucks G W, Pople J A , et al . Gaussian 03 Revision C02. Wallingford CT: Gaussian , 2004
[70] Weigend F , H? ser M. Theo. Chem. Acc. , 1997 , 97 ( 1/4) :331 —340
[71] Weigend F , H? ser M, Patzelt H , et al . Chem. Phys. Lett . ,1998 , 294 (1/3) : 143 —152
[72] Ahlrichs R , Bar M, H? ser M, et al . Chem. Phys. Lett . , 1989 ,162(3) : 165 —169
[73] Becke A D. Phys. Rev. A , 1988 , 38(6) : 3098 —3100
[74] Perdew J P. Phys. Rev. B , 1986 , 33(12) : 8822 —8824
[75] Schafer A , Huber C , Ahlrichs R. J . Chem. Phys. , 1994 , 100(8) : 5829 —5835
[76] Mu T C , Rarey J , Gmehling J . Ind. Eng. Chem. Res. , 2007 ,46 : 6612 —6629
[77] Jakob A , Grensemann H , Lohmann J , et al . Ind. Eng. Chem.Res. , 2006 , 45 (23) : 7924 —7933
No related articles found!