Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 30840
Phase Equilibrium of Volatile Organic Compounds in Polymeric Solvents Using Group Contribution Methods

Authors: E. Muzenda


Group contribution methods such as the UNIFAC are of major interest to researchers and engineers involved synthesis, feasibility studies, design and optimization of separation processes as well as other applications of industrial use. Reliable knowledge of the phase equilibrium behavior is crucial for the prediction of the fate of the chemical in the environment and other applications. The objective of this study was to predict the solubility of selected volatile organic compounds (VOCs) in glycol polymers and biodiesel. Measurements can be expensive and time consuming, hence the need for thermodynamic models. The results obtained in this study for the infinite dilution activity coefficients compare very well those published in literature obtained through measurements. It is suggested that in preliminary design or feasibility studies of absorption systems for the abatement of volatile organic compounds, prediction procedures should be implemented while accurate fluid phase equilibrium data should be obtained from experiment.

Keywords: Environmental, prediction, Volatile Organic Compounds, Phaseequilibrium, Infinite dilution

Digital Object Identifier (DOI):

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1657


[1] A. Fredenslund, J. Gmehling, M. L. Michelsen., P. Rasmussen, and J. M. Prausnitz, "Computerized Design of Multicomponent Distillaion Column Using the UNIFAC Group Contribution Method for the Calculation of Activity Coefficients," Ind. Eng. Chem. Process. Des. Dev., vol. 16, no. 4, pp. 450-462, 1977.
[2] G. Gmehling, "Potential of group contribution methods for the prediction of phase equilibrium and excess properties," Pure App. Chem., vol. 75, no. 7, pp. 875-888, 2003.
[3] A. Fredenslund, R. L. Jones, and J. M. Prausnitz, "Group contribution estimation of activity coefficients in non ideal liquid mixtures," AIChE J., vol. 21, no. 6, pp. 1086 -1099, November 1975.
[4] E. L. Derr, and C. H. Deal., Analytical solution of groups: correlation of activity coefficients through structural group parameters," IChemE Symp., vol. 32, no. 3, pp. 40-51, 1969.
[5] I. Kikic, P Alessi., P. Rasmussen, A. Fredenslund, "On the combinatorial part of the UNIFAC and UNIQUAC models," Can. J. Chem. Eng., vol. 58, pp. 253 - 258, 1980.
[6] U. Weidlich, and J. Gmehling, "A Modified UNIFAC model: Prediction of VLE, hE, ╬│ ∞ ," Ind. Eng. Chem, Res., vol. 26, no. 7, pp. 1372-1381, July 1987.
[7] I. Nagata, and K. Koyabu., "Phase equilibrium by Effective UNIFAC group contribution method," Thermochemica Acta, vol. 48, pp187-194, 1981.
[8] M. Kawakami, M. Egashira, and S. Kagawa, "Measurements of the interactions between polyethylene glycol and organic compounds by gas chromatographic technique," Bull. Che. Soc. Jap. Chem., vol. 49, no. 12, pp. 3449-3453, December 1976.
[9] T. M. Lecther and P.K. Naicker "Activity coefficients of hydrocarbon solutes at infinite dilution in 1,4-dicyanobutane from gas liquid chromatography," J. Chem, Thermo., vol. 32, pp. 1627-1634, 2000.
[10] E. Carrilo-Nava, V. Dohnal, M. Costas, "Infinite dilution activity coefficients for toluene in aqueous solutions of the protein stabilizers glycerol, ethylene glycol, glucose, sucrose and tehalose," J. Chem. Thermo., vol. 34, pp.443-456, 2002.
[11] P. P. Sun, G.H. Gao, and H. Gao, "Infinite dilution activity coefficients of hydrocarbons in triethylene glycol and tetraethlene glycol," J. Chem. Eng. Data. vol. 48, no. 5, pp. 1109-1112, June 2003.
[12] K. Bay, H. Wanko, J. Ulrich., Absorption of Volatile Organic Compounds in Biodiesel: Determination of Infinite Dilution Activity Coefficients by Headspace Chromatography," Trans IChemE, Part A, Chem. Eng. Res. Des., vol. 84, no. Al, pp. 22-27, 2006
[13] N. M. M. Al-Hayan, "Vapour-liquid equilibria in mixtures containing halogenated hydrocarbons." PhD Thesis, UMIST, UK, 1999.
[14] T. Oishi, and J. M. Prausnitz, "Estimation of solvent activities in polymer solutions using group contribution methods," Ind. Eng. Chem. Proc. Des. Dev., vol. 17, pp. 333-339, 1978.
[15] E. R. Thomas, and C. H. Eckert, "Prediction of limiting activity coefficients by a modified separation of cohesive energy density model and UNIFAC," Ind. Eng. Chem. Proc. Des. Dev., vol. 23, no. 2, pp. 194- 209, 1984.