Phase Equilibrium of Volatile Organic Compounds in Polymeric Solvents Using Group Contribution Methods
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.
[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.
[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.
@article{"International Journal of Chemical, Materials and Biomolecular Sciences:50377", author = "E. Muzenda", title = "Phase Equilibrium of Volatile Organic Compounds in Polymeric Solvents Using Group Contribution Methods", abstract = "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 = "Volatile organic compounds, Prediction, Phaseequilibrium, Environmental, Infinite dilution.", volume = "4", number = "9", pages = "535-6", }
