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. 

Rarey/Moller – Vapor Pressure as Function of Temperature

References:
Moller, B. (2007) Development of an improved group contribution method for the prediction of vapor pressures of organic compounds. Master Thesis. University of KwaZulu-Natal.
Moller, B., Rarey, J., and Ramjugernath, D. (2008) J. Mol. Liq., 143, 52–63.

Remark:       
Parameters and group definitions were updated and corrected and do not conform to the publications.

Downloads:    2012-01-18 Rarey-Moller Vap.txt

Rarey/Nannoolal – Critical Data Estimation

References:
Nannoolal, Y. (2007) Development and Critical Evaluation of Group Contribution Methods for the Estimation of Critical Properties, Liquid Vapour Pressure and Liquid Viscosity of Organic Compounds. PhD Thesis. University of KwaZulu-Natal.
Nannoolal, Y., Rarey, J., and Ramjugernath, D. (2007) Fluid Phase Equilib., 252, 1–27.

Remark:       
Parameters and group definitions may be updated and corrected and may not conform to the publications.

Downloads:    2012-01-18 Rarey-Nannoolal Tcri.txt
                     2012-01-18 Rarey-Nannoolal Pcri.txt
                     2012-01-18 Rarey-Nannoolal vcri.txt

Rarey/Nannoolal – Liquid Viscosity Estimation

Reference:
Nannoolal, Y. (2007) Development and Critical Evaluation of Group Contribution Methods for the Estimation of Critical Properties, Liquid Vapour Pressure and Liquid Viscosity of Organic Compounds. PhD Thesis. University of KwaZulu-Natal.
Nannoolal, Y., Rarey, J., and Ramjugernath, D. (2009) Fluid Phase Equilib., 281, 97–119.

Remark:       
Parameters and group definitions may be updated and corrected and may not conform to the publications.

Downloads:    2012-01-18 Rarey-Nannoolal T-Vis.txt
                     2012-01-18 Rarey-Nannoolal dB-Vis.txt

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 ww.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 http://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 http://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