World Academy of Science, Engineering and Technology
Published January 25, 2008 | Version 10466
Journal article Open

Group Contribution Parameters for Nonrandom Lattice Fluid Equation of State involving COSMO-RS

Creators

Description

Group contribution based models are widely used in industrial applications for its convenience and flexibility. Although a number of group contribution models have been proposed, there were certain limitations inherent to those models. Models based on group contribution excess Gibbs free energy are limited to low pressures and models based on equation of state (EOS) cannot properly describe highly nonideal mixtures including acids without introducing additional modification such as chemical theory. In the present study new a new approach derived from quantum chemistry have been used to calculate necessary EOS group interaction parameters. The COSMO-RS method, based on quantum mechanics, provides a reliable tool for fluid phase thermodynamics. Benefits of the group contribution EOS are the consistent extension to hydrogen-bonded mixtures and the capability to predict polymer-solvent equilibria up to high pressures. The authors are confident that with a sufficient parameter matrix the performance of the lattice EOS can be improved significantly.

Files

10466.pdf

Files (376.2 kB)

Name Size Download all
md5:b7a8745641bde83b25d553571234545d
376.2 kB Preview Download

Additional details

References

  • A. Fredenslund, J. Gmehling, and P. Rasmussen, Vapor-Liquid Equilibria Using UNIFAC, Amsterdam, Elsevier, 1977.
  • J. W. Kang, J. Abildskov, R. Gani, and J. Cobas, "Estimation of Mixture properties from First- and Second-order Group Contributions with the UNIFAC Model," Industrial & Engineering Chemistry Research, 2002, vol. 41, no. 13, pp. 3260-3273.
  • N. A. Smirnova and A. V. Victorov, "Thermodynamic properties of pure fluids and solutions from the hole group-contribution model," Fluid Phase Equilibria, 1987, vol. 34, no. 2-3, pp. 235-263.
  • M. S. High and R. P. Danner, "Application of the group contribution lattice-fluid EOS to polymer solutions," AIChE Journal, 1990, vol. 36, no. 11, pp. 1625-1632.
  • K.-P. Yoo and C. S. Lee, "A new lattice-fluid equation of state and its group contribution applications for predicting phase equilibria of mixtures," Fluid Phase Equilibria, 1996, vol. 117, no. 1-2, pp. 48-54.
  • B.-C. Lee and R. P. Danner, "Prediction of polymer-solvent phase equilibria by a modified group-contribution EOS," AIChE Journal, 1996, vol. 42, no. 3, pp. 837-849.
  • B. H. Park, M. S. Yeom, K.-P. Yoo, and C. S. Lee, "A Group Contribution Method Based on Nonrandom Lattice-Hole Theory with Molecular Bulkiness," Korean Journal of Chemical Engineering, 1998, vol. 15, no. 3, pp. 246-251.
  • E. A. Guggenheim, Mixtures, Clarendon Press, 1952.
  • S.-S. You, K.-P. Yoo, and C. S. Lee, "An approximate nonrandom lattice theory of fluids : General derivation and application to pure fluids," Fluid Phase Equilibria, 1994, vol. 93, pp. 193-213. [10] S.-S. You, K.-P. Yoo, and C. S. Lee, "An Approximate Nonrandom Lattice Theory of Fluids: Mixtures," Fluid Phase Equilibria, 1994, vol. 93, pp. 215-232. [11] B. A. Veytzman, "Are lattice models valid for fluids with hydrogen bonds?," The Journal of Physical Chemistry, 1990, vol. 94, no. 23, pp. 8499-8500. [12] B. H. Park, J. W. Kang, K. -P. Yoo, and C. S. Lee, "An explicit hydrogen -bonding non-random lattice fluid equation of state and its applications," Fluid Phase Equilibria, 2001, vol. 183-184, pp. 111-119. [13] J. W. Kang, J. H. Lee, K.-P. Yoo, and C. S. Lee, "Evaluation of equations of state applicable to polymers and complex systems," Fluid Phase Equilibria, 2002, vol. 194-197, pp. 77-86. [14] F. Eckert and A. Klamt, "Fast Solvent Screening via Quantum Chemistry: COSMO-RS approach," AIChE Journal, 2002, vol. 48, no. 2, pp. 369-385. [15] A. Klamt and F. Eckert, "COSMO-RS: A Quantum Chemistry Based Alternative to Group Contribution methods for the Prediction of Activity Coefficients in Multi-Component Mixtures," Fluid Phase Equilibria, 2000, vol. 172, pp. 43-72. [16] F. Eckert and A. Klamt, COSMOtherm, Version C2.1, Release 01.06, COSMOlogic GmbH & Co. KG, Leverkusen, Germany, 2006. [17] A. Klamt, V. Jonas, T. B├╝rger, and J. C. W. Lohrenz, "Refinement and Parameterization of COSMO-RS," The Journal of Physical Chemistry A, 1998, vol. 102, pp. 5074-5085. [18] A. Klamt, "Conductor-like Screening Model for Real Solvents: A new Approach to the Quantitative Calculation of Solvation Phenomena," The Journal of Physical Chemistry, 1995, vol. 99, pp. 2224-2235. [19] J. W. Kang, K.-P. Yoo, H. Y. Kim, D. R. Lee, D. R. Yang, and C. S. Lee, "Development and Current Status of the Korea Thermophysical Properties Databank (KDB)," International Journal of Thermophysics, 2001, vol. 22, no. 2, pp. 487-494.