Vapor-Liquid Equilibrium Prediction of Ammonia-Ionic Liquid Working Pairs of Absorption Cycle Using UNIFAC Model

doi:10.1016/S1004-9541(14)60008-2

Abstract

Abstract: On the basis of reported experimental vapor-liquid equilibrium (VLE) data of NH₃-1-ethyl-3-methylimidazolium acetate (NH₃-[Emim]Ac), NH₃-1-butyl-3-methylimidazolium tetrafluoroborate (NH₃-[Bmim][BF₄]), NH₃-1,3-dimethylimidazolium dimethyl phosphate (NH₃-[Mmim]DMP) and NH₃-1-ethyl-3-methylimidazolium ethylsulfate (NH₃-[Emim]EtOSO₃) binary systems, the interaction parameters of 14 new groups have been regressed by means of the UNIFAC model. To validate the reliability of the method, these parameters have been used to calculate the VLE data with the average relative deviation of pressures of less than 9.35%. The infinite dilution activity coefficient (γ₁^∞) and the absorption potential (Ψ₁) are important evaluation criterions of the affinity between working pair species of the absorption cycle. The UNIFAC model is implemented to predict the values of γ₁^∞ and Ψ₁ of 16 sets of NH₃-ionic liquid (IL) systems. The work found that the Ψ₁ gradually increases following the impact order: Ψ₁([C_nmim][BF₄])<Ψ₁([C_nmim]EtOSO₃)<Ψ₁([C_nmim]DMP)<Ψ₁([C_nmim]Ac) (n=1, 2, 3,...) at a given cation of IL species and constant temperature, and <Ψ₁([Mmim]X)<Ψ₁([Emim]X)<Ψ₁([Pmim]X)<Ψ₁([Bmim]X) (X=Ac, [BF₄], DMP or EtOSO₃) at a given anion of IL species and constant temperature. Furthermore, the Ψ₁ gradually increases with increasing temperature. Then, it could be concluded that the working pair NH₃-[Bmim]Ac has the best potential research value relatively.

Key words: absorption cycle working pairs, vapor-liquid equilibrium, UNIFAC model, ammonia, ionic liquid

摘要： On the basis of reported experimental vapor-liquid equilibrium (VLE) data of NH₃-1-ethyl-3-methylimidazolium acetate (NH₃-[Emim]Ac), NH₃-1-butyl-3-methylimidazolium tetrafluoroborate (NH₃-[Bmim][BF₄]), NH₃-1,3-dimethylimidazolium dimethyl phosphate (NH₃-[Mmim]DMP) and NH₃-1-ethyl-3-methylimidazolium ethylsulfate (NH₃-[Emim]EtOSO₃) binary systems, the interaction parameters of 14 new groups have been regressed by means of the UNIFAC model. To validate the reliability of the method, these parameters have been used to calculate the VLE data with the average relative deviation of pressures of less than 9.35%. The infinite dilution activity coefficient (γ₁^∞) and the absorption potential (Ψ₁) are important evaluation criterions of the affinity between working pair species of the absorption cycle. The UNIFAC model is implemented to predict the values of γ₁^∞ and Ψ₁ of 16 sets of NH₃-ionic liquid (IL) systems. The work found that the Ψ₁ gradually increases following the impact order: Ψ₁([C_nmim][BF₄])<Ψ₁([C_nmim]EtOSO₃)<Ψ₁([C_nmim]DMP)<Ψ₁([C_nmim]Ac) (n=1, 2, 3,...) at a given cation of IL species and constant temperature, and <Ψ₁([Mmim]X)<Ψ₁([Emim]X)<Ψ₁([Pmim]X)<Ψ₁([Bmim]X) (X=Ac, [BF₄], DMP or EtOSO₃) at a given anion of IL species and constant temperature. Furthermore, the Ψ₁ gradually increases with increasing temperature. Then, it could be concluded that the working pair NH₃-[Bmim]Ac has the best potential research value relatively.

关键词: absorption cycle working pairs, vapor-liquid equilibrium, UNIFAC model, ammonia, ionic liquid

SUN Guangming, HUANG Weijia, ZHENG Danxing, DONG Li, WU Xianghong. Vapor-Liquid Equilibrium Prediction of Ammonia-Ionic Liquid Working Pairs of Absorption Cycle Using UNIFAC Model[J]. Chin.J.Chem.Eng., 2014, 22(1): 72-78.

孙光明, 黄维佳, 郑丹星, 董丽, 武向红. Vapor-Liquid Equilibrium Prediction of Ammonia-Ionic Liquid Working Pairs of Absorption Cycle Using UNIFAC Model[J]. Chinese Journal of Chemical Engineering, 2014, 22(1): 72-78.

References

1 Zheng, D.X., Meng, X.L., "Ultimate refrigerating conditions, behavior turning and a thermodynamic analysis for absorption-compression hybrid refrigeration cycle", Energy Convers. Manage., 56, 166-174 (2012).
2 Balamuru, V.G., Ibrahim, O.M., Barnett, S.M., "Simulation of ternary ammonia-water-salt absorption refrigeration cycles", Int. J. Refrigeration., 23 (1), 31-42 (2000).
3 Mclinden, M.O., Radermacher, R., "Experimental comparison of ammonia-water and ammonia-water lithium bromide mixtures in an absorption heat pump", http://fire.nist.gov/bfrlpubs/build85/art005.html.
4 Dong, L., Zheng, D.X., Wei, Z., Wu, X.H., "Synthesis of 1, 3-dimethylimidazolium chloride and volumetric property investigations of its aqueous solution", Int. J. Thermophys., 30 (5), 1480-1490 (2009).
5 Yokozeki, A., Shiflett, M.B., "Vapor-liquid equilibria of ammonia + ionic liquid mixtures", Appl. Energy., 84 (12), 1258-1273 (2007).
6 Yokozeki, A., Shiflett, M. B., "Ammonia solubilities in room- temperature ionic liquids", Ind. Eng. Chem. Res., 46 (5), 1605-1610 (2007).
7 Li, G.H., Zhou, Q., Zhang, X.P., Wang, L., Zhang, S.J., Li, J.W., "Solubilities of ammonia in basic imidazolium ionic liquids", Fluid Phase Equilib., 297 (1), 34-39 (2010).
8 Sun, G.M., Zheng, D.X., Huang, W.J., Dong, L., "The measurement of ammonia solubility in ionic liquid [Dmim]DMP", Journal of Beijing University of Chemical Techchnology (Natural Science)., 39 (4), 17-21 (2012). (in Chinese)
9 Hu, Y. F., Liu, Z. C., Xu, C. M., Zhang, X. M., "The molecular characteristics dominating the solubility of gases in ionic liquids", Chem. Soc. Rev., 40, 3802-3823 (2011).
10 Klamt, A., "Conductor-like screening model for real solvents: A new approach to the quantitative calculation of solvation phenomena", J. Phys. Chem., 99 (7), 2224-2235 (1995).
11 Langmir, I., "The distribution and orientation of molecules", In: Third Colloid Symposium Monogragh, Chemical Catalog Company, New York, 48 (1925).
12 Dong, L., Zheng, D.X., Wu, X.H., "Working pair selection of compression and absorption hybrid cycles through predicting the activity coefficients of hydrofluorocarbon + ionic liquid systems by the UNIFAC model", Ind. Eng. Chem. Res., 51 (12), 4741-4747 (2012).
13 Wang, J.F., Sun, W., Li, C.X. Wang, Z.H., "Correlation of infinite dilution activity coefficient of solute in ionic liquid using UNIFAC model", Fluid Phase Equilib., 264 (1-2), 235-241 (2008).
14 Kato, R., Gmehling, J., "Systems with ionic liquids: Measurement of VLE and γ^∞ data and prediction of their thermodynamic behavior using original UNIFAC, mod. UNIFAC(Do) and COSMO-RS(OL)", J. Chem. Thermodyn., 37 (6), 603-619 (2005).
15 Wu, X.H., Zheng, D.X., "A new approach for appropriate absorbent selection with excess Gibbs function", In: 18th European Conference on Thermophysical Properties, Pau, France, 413 (2008).
16 Kolbe, B., Gmehling, J., Onken, U., "Auswahl von Loesungsmitteln fuer die Extraktiv-Rektifikation mittels vorrausberechneter Gleichgewichtsdaten", Ber. Bunsenges. Phys. Chem., 83 (11), 1133-1136 (1979).
17 Smith, J.M., Ness, H.C., Abbott, M.M., Chemical Engineering Thermodynamics, Chemical Industry Press, Beijing (2002).
18 Dong, L., Zheng, D.X., Sun, G.M., Wu, X.H., "Vapor-liquid equilibrium measurements of difluoromethane + EmimOTf, difluoromethane + BmimOTf, difluoroethane + EmimOTf, and difluoroethane + BmimOTf systems", J. Chem. Eng. Data, 56 (9), 3663-3668 (2011).
19 Lemmon, E.W., Huber, M.L., McLinden, M.O., National Institute of Standards and Technology, Gaithersburg, Maryland, 2007.
20 Fredenslund, A., Jones, R.L., Prausnitz, J.M., "Group-contribution estimation of activity coefficients in nonideal liquid mixtures", AIChE J., 21 (6), 1086-1099 (1975).
21 Wittig, R., Lohmann, J., Gmehling, J., "Vapor-liquid equilibria by UNIFAC group contribution, revision and extension", Ind. Eng. Chem. Res., 42 (1), 183-188 (2003).
22 Kim, Y.S., Choi, W.Y., Jang, J.H., Yoo, K.P., Lee, C.S., "Solubility measurement and prediction of carbon dioxide in ionic liquids", Fluid Phase Equilib., 228-229, 439-445 (2005).
23 Lei, Z.G., Zhang, J.G., Li, Q.S., Chen, B.H., "UNIFAC model for ionic liquids", Ind. Eng. Chem. Res., 48 (5), 2697-2704 (2009).
24 Thomsen, K., Rasmussen, P., "Modeling of vapor-liquid-solid equilibrium in gas-aqueous electrolyte systems", Chem. Eng. Sci., 54 (12), 1787-1802 (1999).
25 Bondi, A., "Physical properties of molecular crystals, liquids and glasses", Science, 163 (3868), 666-666 (1969).
26 Fredenslund, A., Gmehling, J., Rasmussen, P., "Vapor-liquid equilibria using UNIFAC a group contribution method", J. Chem. Thermodyn., 10 (9), 901-902 (1978).

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