Published
Representation of phase equilibria and densities for complex systems using a van der Waals volume translated equation of state with a UNIFAC mixing rule
Representación del equilibrio de fases y densidades en sistemas complejos, usando la ecuación de estado de Van der Waals, con translación en volumen y regla de mezcla UNIFAC
DOI:
https://doi.org/10.15446/ing.investig.v34n3.44721Keywords:
Phase equilibrium, equation of state, mixing rule, volume translation, UNIFAC (en)equilibrio de fases, ecuación de estado, regla de mezcla, traslación en volumen, UNIFAC (es)
This work investigated the applicability of the van der Waals cubic equation of state (EoS) with volume translation (vdWt), using the modified Huron-Vidal (MHV2) mixing rule with the UNIFAC (UNIQUAC Functional Activity Coefficients) model for describing phase equilibrium and density data for a series of complex systems over wide ranges of temperature (T) and pressure (P). Some limitations were identified in the prediction of the experimental data collected, e.g., systems with highly associating components, but in general, the EoS vdWt+MHV was able to satisfactorily represent both phase equilibrium and volumetric behavior.
En este trabajo se investigó la aplicabilidad de la ecuación de estado cúbica, de Van der Waals, con translación en volumen (vdWt). Para la regla de mezcla, se aplicó el método de Huron-Vidal modificado (MHV2), con el modelo UNIFAC (UNIQUAC funcional coeficiente de actividad) para describir datos del equilibrio de fases y la densidad para una serie de sistemas complejos; en amplias gamas de temperatura (T) y presión (P). Se encontraron algunas limitaciones en la predicción de los datos experimentales recogidos, por ejemplo, en los sistemas con componentes altamente asociativos, la ecuación vdWt+MHV demostró capacidad para representar de manera satisfactoria, tanto el equilibrio de fases como el comportamiento volumétrico.
References
Besserer, G. J., & Robinson, D. B. (1975). Equilibrium-phase properties of isopentane-carbon dioxide. Journal of Chemical and Engineering Data, 20, 93-96.
Brow, I., Fock, W., & Smith, F. (1969). The thermodynamic properties of solutions of normal and branched alcohols in benzene and n-hexane. Journal of Chemical Thermodynamics, 1, 273-291.
Chiavone-Filho, O., Filho, P. G. A., Silva, D. N., & Terron, L. R. (2001). A function for a series of hydrocarbons to Peng-Robinson and van der Waals equations of state. Industrial and Engineering Chemistry Research, 40, 6240-6244.
Costa, G. M. N., Cardoso, S. G., Soares, R. O., Santana, G. L., & Melo, S. A. B. V. (2014). Modeling high pressure vapor-liquid equilibrium of ternary systems containing supercritical CO2 and mixed organic solvents using Peng-Robinson equation of state. Journal of Supercritical Fluids, 93, 82-90.
Dahl, S., Fredenslund, A., & Rasmussen, P. (1991). The MHV2 model: a UNIFAC-based equation of state model for prediction of gas solubility and vapor-liquid equilibria at low and high pressures. Industrial and Engineering Chemistry Research, 30, 1936-1945.
Dahl, S., & Michelsen, M. (1990). High-pressure vapor-liquid equilibrium with a UNIFAC-based equation of state. AIChE Journal, 36, 1829-1836.
Daubert, T. E., & Danner, R. P. (1986). DIPPR data compilation. New York: AIChE.
Griswold, J., & Wong, S. Y. (1952). Phase-equilibria of the acetone-methanol-water system from 100 ºC into the critical region. Chemical Engineering Progress Symposium Series, 48(3), 18-34.
Haghtalab, A., & Mahmoodi, P. (2010). Vapor-liquid equilibria of asymmetrical systems using UNIFAC-NRF group contribution activity coefficient model. Fluid Phase Equilibria, 289, 61-71.
Hansen, H. K., Rasmussen, P., Fredenslund, A., Schiller, M., & Gmehling, J. (1991). Vapor-liquid equilibria by UNIFAC group contribution. 5. Revision and Extension. Industrial and Engineering Chemistry Research, 30, 2352-2355.
Heidemann, R. A. (1996). Excess free energy mixing rules for cubic equations of state. Fluid Phase Equilibria, 116, 454-464.
Kalospiros, N. S., Tzouvaras, N., Coutsikos, P., & Tassios, D. P. (1995). Analysis of zero-reference-pressure EoS/GE models. AIChE Journal, 41(4), 928-937.
Kontogeorgis, G. M., & Folas, G. K. (2010). Thermodynamic models for industrial applications: from classical and advanced mixing rules to association theories. Chichester, United Kingdom: John Wiley & Sons Ltd.
Larsen, B. L., Rasmussen, P., & Fredenslund, A. (1987). A modified UNIFAC group-contribution model for prediction of phase equilibria and heats of mixing. Industrial and Engineering Chemistry Research, 26, 2274-2286.
Laugier, S., Richon, D., & Renon, H. (1994). Bubble curves and saturated liquid molar volumes for chlorofluorohydrocarbon-hydrocarbon mixtures. Experimental data and modeling. Journal of Chemical and Engineering Data, 39, 166-171.
Laugier, S., & Richon, D. (1995). Vapor-liquid equilibria for hydrogen sulfide + hexane, + cyclohexane, + benzene, + pentadecane, and + (hexane + pentadecane). Journal of Chemical and Engineering Data, 40, 153-159.
Mathias, P. M., & Copeman, T. W. (1983). Extension of the Peng-Robinson equation of state to complex mixtures: evaluation of the various forms of local composition concept. Fluid Phase Equilibria, 13, 91-108.
Michelsen, M. L. (1990). A modified Huron-Vidal mixing rule for cubic equations of state. Fluid Phase Equilibria, 60, 213-219.
Michelsen, M. L., & Mollerup, J. (2007). Thermodynamic models: fundamentals and computational aspects (2nd ed.). Holte, Denmark: Tie-Line Publications.
Michelsen, M. L. (1982). The isothermal flash problem. Part 2. Phase split calculation. Fluid Phase Equilibria, 9, 21-40.
Novenario, C. R., Caruthes, J. M., & Chao, K. C. (1996). A mixing rule to incorporate solution model into equation of state. Industrial and Engineering Chemistry Research, 35, 269-277.
Orbey, H., & Sandler, S. I. (2004). Analysis of excess free energy based equations of state models. AIChE Journal, 42(8), 2327-2334. DOI: 10.1002/aic.690420822.
Ormanoudis, C., Dakos, C., & Panayiotou, C. (1991). Volumetric properties of binary mixtures. 2. Mixtures of n-hexane with ethanol and 1-propanol. Journal of Chemical and Engineering Data, 36, 39-42.
Péneloux, A., Rauzy, E., & Fréze, R. (1982). A consistent correction for Redlich-Kwong-Soave volumes. Fluid Phase Equilibria, 8, 7-23.
Peschke, N., & Sandler, S. I. (1995). Liquid-liquid equilibria of fuel oxygenate + water + hydrocarbon mixtures. Journal of Chemical and Engineering Data, 40, 315-320.
Staudt, P. B., & Soares, R. P. (2012). A self-consistent Gibbs excess mixing rule for cubic equations of state. Fluid Phase Equilibria, 334, 76- 88.
Meyer, E. C. (1987). Using Vapor Pressure Information in a Cubic Equation of State. AIChE Journal, 33, 503-505.
Michelsen, M. L., & Mollerup, J. (2007). Thermodynamic models: fundamentals and computational aspects. (2nd ed.) Holte, Denmark: Tie-Line Publications.
Terron, L. R. (2009). Termodinâmica Química Aplicada (1st ed.). Barueri, São Paulo, Brazil: Manole.
Tsai, J. C., & Chen, Y. P. (1998). Application of a volume-translated Peng-Robinson equation of state on vapor-liquid equilibrium calculations. Fluid Phase Equilibria, 145, 193-215.
Twu, C. H., Coon, J. E., & Bluck, D. (1998). A zero-pressure cubic equation of state mixing rule for predicting high pressure phase equilibria using infinite dilution activity coefficient at low temperature. Fluid Phase Equilibria, 150-151, 181-189.
Wang, L. S., & Gmehling, J. (1999). Improvement of the SRK equation of state for representing volumetric properties of petroleum fluids using Dortmund Data Bank. Journal of Chemical Engineering Science, 54, 3885-3892.
Zabaloy, M. S., Mabe, G. D. B., Bottini, S. B., & Brignole, E. A. (1993). Vapor-liquid equilibria in ternary mixtures of water-alcohol-non polar gases. Fluid Phase Equilibria, 83, 159-166
Dimensions
PlumX
Article abstract page views
Downloads
How to Cite
License
Copyright (c) 2014 Osvaldo Chiavone-Filho, Luiz Roberto Terron, Edson Luiz Foletto
This work is licensed under a Creative Commons Attribution 4.0 International License.
The authors or holders of the copyright for each article hereby confer exclusive, limited and free authorization on the Universidad Nacional de Colombia's journal Ingeniería e Investigación concerning the aforementioned article which, once it has been evaluated and approved, will be submitted for publication, in line with the following items:
1. The version which has been corrected according to the evaluators' suggestions will be remitted and it will be made clear whether the aforementioned article is an unedited document regarding which the rights to be authorized are held and total responsibility will be assumed by the authors for the content of the work being submitted to Ingeniería e Investigación, the Universidad Nacional de Colombia and third-parties;
2. The authorization conferred on the journal will come into force from the date on which it is included in the respective volume and issue of Ingeniería e Investigación in the Open Journal Systems and on the journal's main page (https://revistas.unal.edu.co/index.php/ingeinv), as well as in different databases and indices in which the publication is indexed;
3. The authors authorize the Universidad Nacional de Colombia's journal Ingeniería e Investigación to publish the document in whatever required format (printed, digital, electronic or whatsoever known or yet to be discovered form) and authorize Ingeniería e Investigación to include the work in any indices and/or search engines deemed necessary for promoting its diffusion;
4. The authors accept that such authorization is given free of charge and they, therefore, waive any right to receive remuneration from the publication, distribution, public communication and any use whatsoever referred to in the terms of this authorization.
