Model Parameters

Please find below the downloads for parameters of different models discussed in the textbook.

Pure Component Property Estimation Methods

Several pure component property estimation methods were developed within MSc- and PhD-projects in the group of Prof. Ramjugernath at the University of Kwazulu-Natal (UKZN) in Durban, South Africa. The work was closely supervised by Jürgen Rarey within his position as honorary Prof. at UKZN. DDBST GmbH (Oldenburg) supplied data from the DDB and software support. Development was performed using the software-package ARTIST.

Since the publication of the method, numerous small corrections and improvements were added and the model parameter parameters have been refitted several times during this process. The parameters published here reflect the most recent status of the method.

For all methods, formatted text-files with constants and parameters are provided below.
The folowing documents contain the description of the equations and calculation procedure:

Pure Component Property Estimation Methods - Overview Rarey-Nannoolal.pdf
Pure Component Property Estimation Methods - Overview Rarey-Moller.pdf

None of the methods is intended for use by hand but instead should be implemented in computer software. While the calculation itself is not very demanding, the correct identification of the structural groups in a molecule is difficult, especially for a novice or infrequent user. 

Predictive gE-Models and Equations of State

  • UNIFAC

    Reference:
    - Hansen, H.K., Schiller, M., Fredenslund, Aa., Gmehling, J., and Rasmussen, P. (1991) Ind. Eng.
      Chem. Res., 30, 2352–2355.

    Remark:          for a much more improved version, visit www.unifac.org

    Downloads:     2012-01-18 UNIFAC.txt
  • Mod. UNIFAC

    References:
    - Lohmann, J. and Gmehling, J. (2001) J.Chem.Eng.Jpn., 34, 43–54.
    - Lohmann, J., Joh, R., and Gmehling, J. (2001) Ind. Eng. Chem. Res., 40, 957–964.
    - Gmehling, J., Li, J., and Schiller, M. (1993) Ind. Eng. Chem. Res., 32, 178.
    - Gmehling,J.,Lohmann,J.,Jakob,A.,Li,J., and Joh, R. (1998) Ind. Eng. Chem. Res., 37,
      4876–4882.
    - Gmehling,J.,Wittig,R.,Lohmann,J.,and Joh, R. (2002) Ind. Eng. Chem. Res., 41, 1678–1688.
    - Jakob, A., Grensemann, H., Lohmann, J., and Gmehling, J. (2006) Ind. Eng. Chem. Res., 45,
      7924–7933.
    - Nebig, S. and Gmehling, J. (2011•) Fluid Phase Equilib., in press.
    - Weidlich, U. and Gmehling, J. (1987) Ind. Eng. Chem. Res., 26, 1372.
    - Wittig, R., Lohmann, J., and Gmehling, J. (2003) AIChE J., 49 (2), 530–537.
    - Wittig, R., Lohmann, J., Joh, R., Horstmann, S., and Gmehling, J. (2001) Ind. Eng. Chem.
      Res., 40, 5831–5838.

    Remark:          for a much more improved version, visit www.unifac.org 

    Downloads:     2012-01-18 modified UNIFAC.txt

  • PSRK

    References:
    - Fischer, K. and Gmehling, J. (1996) Fluid Phase Equilib., 121, 185–206.
    - Gmehling, J., Li, J., and Fischer, K. (1997) Fluid Phase Equilib., 141, 113–127.
    - Holderbaum, T. and Gmehling, J. (1991) Fluid Phase Equilib., 70, 251–265.
    - Horstmann, S., Fischer, K., and Gmehling, J. (2000) Fluid Phase Equilib., 167, 173–186.
    - Horstmann, S., Jabloniec, A., Krafczyk, J., Fischer, K., and Gmehling, J. (2005) Fluid Phase
      Equilib., 227, 157–164.

    Remark:          for a much more improved version, visit www.unifac.org    

    Downloads:     2012-01-18 PSRK.txt

  • VTPR

    References:
    - Bastian Schmid, PhD Thesis 2011 (Oldenburg)
    -     Schmid, B. and Gmehling, J. (2012) Fluid Phase Equilib., 317, 110-126.

    Remark:       
    -

    Downloads:     2012-01-18 VTPR.txt