Issue
Korean Journal of Chemical Engineering,
Vol.15, No.3, 246-251, 1998
A Group Contribution Method Based on Nonrandom Lattice-Hole Theory with Molecular Bulkiness
The Guggenheim nonrandom lattice-hole theory for open chain molecules was extensively studied recently and a new rigorous equation of state (EOS) was proposed by the present authors. A method was also proposed for the estimation of EOS parameters based on a group contribution (GC) applicable to large molecules. In the present study, the formalism was extended to closed chain molecules and small molecules based on the Staverman combinatory. Using the new method properties of alkanes, ethers, ketons, alcohols and their mixtures were predicted. Since the present method is an EOS method, it applies to pure systems as well as mixtures and to high pressure systems. Flash calculation results indicate that the present method is as accurate as the UNIFAC method.
[References]
  1. Abusleme JA, Vera JH, Fluid Phase Equilib., 22, 123, 1985
  2. Guggenheim EA, "Mixtures," Oxford Press, London, 1952
  3. Gmehling J, Onken U, Arlt W, "Vapor-Liquid Equilibrium Data Collection," DECHEMA (Chemistry Data Series), Vol. 1, Frankfurt a/m, 1980
  4. High MS, Danner RP, AIChE J., 36, 1625, 1990
  5. Kehiaian HV, Grolier JPE, Bebson GC, J. Chem. Phys., 75, 1031, 1978
  6. Knapp H, Doring R, Oellrich L, Plocker U, Prausnitz JM, "Vapor-Liquid Equilibria for Mixtures of Low Boiling Subtances," DECHEMA, Frankfurt a/m, 1982
  7. Lee CS, Yoo KP, Fluid Phase Equilib., in press, 1998
  8. Reid RC, Prausnitz JM, Poling BE, “The Properties of Gases and Liquids”, 3rd ed. McGraw-Hill Book Co., 1986
  9. Sandler SI, "Models for Thermodynamic and Phase Equilibria Calculations," Dekker, New York, 1993
  10. Smirnova NA, Victorov AI, Fluid Phase Equilib., 34, 235, 1987
  11. Staverman AJ, Rec. Trav. Chim. Pays-Bas., 69, 163, 1950
  12. Timmermans J, "Physicochemical Constants of Pure Organic Compounds," Vol. 1, Elsevier, Amsterdam, 1950
  13. Yoo KP, Kim H, Lee CS, Korean J. Chem. Eng., 12(3), 277, 1995
  14. Yoo KP, Kim H, Lee CS, Korean J. Chem. Eng., 12(3), 289, 1995
  15. Yoo KP, Lee CS, Fluid Phase Equilib., 117(1-2), 48, 1996
  16. Yoo SJ, Yoo KP, Kim H, Lee CS, Fluid Phase Equilib., 125(1-2), 21, 1996
  17. Yoo SJ, Yoo KP, Lee CS, J. Phys. Chem. B, 101(6), 1072, 1997
  18. You SS, Lee CS, Yoo KP, J. Supercrit. Fluids, 6, 69, 1993
  19. You SS, Lee CS, Yoo SJ, Yoo KP, J. Supercrit. Fluids, 7(4), 251, 1994
  20. You SS, Yoo KP, Lee CS, Fluid Phase Equilib., 93, 193, 1994
  21. You SS, Yoo KP, Lee CS, Fluid Phase Equilib., 93, 215, 1994