public function UNIFACParameters()

UNIFACParameters

UNIFAC parameters

Description

Create a Instance of the yaeos GeGCModelParameters with the classic liquid-vapor UNIFAC parameters.

Examples

 ! Instantiate an UNIFAC model with ethanol-water mix and calculate gammas
 use yaeos, only: pr, Groups, setup_unifac, UNIFAC
 use yaeos__models_ge_group_contribution_unifac_parameters, only: UNIFACParameters
 use yaeos__models_ge_group_contribution_model_parameters, only: GeGCModelParameters

 type(UNIFAC) :: model
 type(Groups) :: molecules(2)
 real(pr) :: ln_gammas(2)

 type(GeGCModelParameters) :: parameters

 ! Ethanol definition [CH3, CH2, OH]
 molecules(1)%groups_ids = [1, 2, 14] ! Subgroups ids
 molecules(1)%number_of_groups = [1, 1, 1] ! Subgroups occurrences

 ! Water definition [H2O]
 molecules(2)%groups_ids = [16]
 molecules(2)%number_of_groups = [1]

 parameters = UNIFACParameters()

 ! Model setup
 ! Disclaimer: the default parameters object can be ommited in the
 ! setup_unifac call, because if the parameters argument is not
 ! provided, the return of the constructor UNIFACParameters() will be
 ! used either way. This is just a demostration.
 model = setup_unifac(molecules, parameters)

 ! Calculate ln_gammas
 call model%ln_activity_coefficient([0.5_pr, 0.5_pr], 298.0_pr, ln_gammas)

 print *, ln_gammas ! result: 0.18534142000449058    0.40331395945417559

References

1. Dortmund Data Bank Software & Separation Technology
2. Fredenslund, A., Jones, R. L., & Prausnitz, J. M. (1975). Group‐contribution estimation of activity coefficients in nonideal liquid mixtures. AIChE Journal, 21(6), 1086–1099. https://doi.org/10.1002/aic.690210607
3. Skjold-Jorgensen, S., Kolbe, B., Gmehling, J., & Rasmussen, P. (1979). Vapor-Liquid Equilibria by UNIFAC Group Contribution. Revision and Extension. Industrial & Engineering Chemistry Process Design and Development, 18(4), 714–722. https://doi.org/10.1021/i260072a024
4. Gmehling, J., Rasmussen, P., & Fredenslund, A. (1982). Vapor-liquid equilibriums by UNIFAC group contribution. Revision and extension. 2. Industrial & Engineering Chemistry Process Design and Development, 21(1), 118–127. https://doi.org/10.1021/i200016a021
5. Macedo, E. A., Weidlich, U., Gmehling, J., & Rasmussen, P. (1983). Vapor-liquid equilibriums by UNIFAC group contribution. Revision and extension. 3. Industrial & Engineering Chemistry Process Design and Development, 22(4), 676–678. https://doi.org/10.1021/i200023a023
6. Tiegs, D., Rasmussen, P., Gmehling, J., & Fredenslund, A. (1987). Vapor-liquid equilibria by UNIFAC group contribution. 4. Revision and extension. Industrial & Engineering Chemistry Research, 26(1), 159–161. https://doi.org/10.1021/ie00061a030
7. Hansen, H. K., Rasmussen, P., Fredenslund, A., Schiller, M., & Gmehling, J. (1991). Vapor-liquid equilibria by UNIFAC group contribution. 5. Revision and extension. Industrial & Engineering Chemistry Research, 30 (10), 2352–2355. https://doi.org/10.1021/ie00058a017
8. Wittig, R., Lohmann, J., & Gmehling, J. (2003). Vapor−Liquid Equilibria by UNIFAC Group Contribution. 6. Revision and Extension. Industrial & Engineering Chemistry Research, 42(1), 183–188. https://doi.org/10.1021/ie020506l

Arguments

Return Value type(GeGCModelParameters)