A Group Contribution Method Based on Nonrandom Lattice-Hole Theory with Molecular Bulkiness

Park BH; Yeom MS; Yoo KP; Lee CS

Korean Journal of Chemical Engineering, Vol.15, No.3, 246-251, May, 1998

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.

Keywords:Lattice-Hole Theory;Bulkiness Factor;Group Contribution;Prediction;Physical Properties;Phase Equilibria;Pure Fluids;Mixtures

[References]

Abusleme JA, Vera JH, Fluid Phase Equilib., 22, 123 (1985)
Guggenheim EA, "Mixtures," Oxford Press, London (1952)
Gmehling J, Onken U, Arlt W, "Vapor-Liquid Equilibrium Data Collection," DECHEMA (Chemistry Data Series), Vol. 1, Frankfurt a/m (1980)
High MS, Danner RP, AIChE J., 36, 1625 (1990)
Kehiaian HV, Grolier JPE, Bebson GC, J. Chem. Phys., 75, 1031 (1978)
Knapp H, Doring R, Oellrich L, Plocker U, Prausnitz JM, "Vapor-Liquid Equilibria for Mixtures of Low Boiling Subtances," DECHEMA, Frankfurt a/m (1982)
Lee CS, Yoo KP, Fluid Phase Equilib., in press (1998)
Reid RC, Prausnitz JM, Poling BE, “The Properties of Gases and Liquids”, 3rd ed. McGraw-Hill Book Co. (1986)
Sandler SI, "Models for Thermodynamic and Phase Equilibria Calculations," Dekker, New York (1993)
Smirnova NA, Victorov AI, Fluid Phase Equilib., 34, 235 (1987)
Staverman AJ, Rec. Trav. Chim. Pays-Bas., 69, 163 (1950)
Timmermans J, "Physicochemical Constants of Pure Organic Compounds," Vol. 1, Elsevier, Amsterdam (1950)
Yoo KP, Kim H, Lee CS, Korean J. Chem. Eng., 12(3), 277 (1995)
Yoo KP, Kim H, Lee CS, Korean J. Chem. Eng., 12(3), 289 (1995)
Yoo KP, Lee CS, Fluid Phase Equilib., 117(1-2), 48 (1996)
Yoo SJ, Yoo KP, Kim H, Lee CS, Fluid Phase Equilib., 125(1-2), 21 (1996)
Yoo SJ, Yoo KP, Lee CS, J. Phys. Chem. B, 101(6), 1072 (1997)
You SS, Lee CS, Yoo KP, J. Supercrit. Fluids, 6, 69 (1993)
You SS, Lee CS, Yoo SJ, Yoo KP, J. Supercrit. Fluids, 7(4), 251 (1994)
You SS, Yoo KP, Lee CS, Fluid Phase Equilib., 93, 193 (1994)
You SS, Yoo KP, Lee CS, Fluid Phase Equilib., 93, 215 (1994)

[Referenced By]

[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)