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Progress in Chemistry 2008, Vol. 20 Issue (10): 1487-1494 Previous Articles   Next Articles

• Review •

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: Revised: Online: Published:
  • Contact: Tiancheng Mu
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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

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