Group Contribution Parameters for Nonrandom Lattice Fluid Equation of State involving COSMO-RS
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.
[1] A. Fredenslund, J. Gmehling, and P. Rasmussen, Vapor-Liquid Equilibria
Using UNIFAC, Amsterdam, Elsevier, 1977.
[2] 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.
[3] 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.
[4] 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.
[5] 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.
[6] 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.
[7] 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.
[8] E. A. Guggenheim, Mixtures, Clarendon Press, 1952.
[9] 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.
[1] A. Fredenslund, J. Gmehling, and P. Rasmussen, Vapor-Liquid Equilibria
Using UNIFAC, Amsterdam, Elsevier, 1977.
[2] 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.
[3] 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.
[4] 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.
[5] 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.
[6] 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.
[7] 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.
[8] E. A. Guggenheim, Mixtures, Clarendon Press, 1952.
[9] 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.
@article{"International Journal of Chemical, Materials and Biomolecular Sciences:59524", author = "Alexander Breitholz and Wolfgang Arlt and Ki-Pung Yoo", title = "Group Contribution Parameters for Nonrandom Lattice Fluid Equation of State involving COSMO-RS", abstract = "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.", keywords = "COSMO-RS, Equation of State, Group contribution,Lattice Fluid, Phase equilibria.", volume = "2", number = "1", pages = "30-4", }
