Prediction of Density of Binary Mixtures of Ionic Liquids with Alcohols (Methanol/Ethanol/1-Propanol) using Artificial Neural Network
Keywords:
artificial neural network, ionic liquid, density, ethanol, methanol, propanol
Abstract
Ionic liquids demonstrated successful potential applications in the industry most specifically as the new generation of solvents for catalysis and synthesis in chemical processes, thus knowledge of their physico-chemical properties is of great advantage. The present work presents a mathematical correlation that predicts density of binary mixtures of ionic liquids with various alcohols (ethanol/methanol/1-propanol). The artificial neural network algorithm was used to predict these properties based on the variations in temperature, mole fraction, number of carbon atoms in the cation, number of atoms in the anion, number of hydrogen atoms in the anion and number of carbon atoms in the alcohol. The data used for the calculations were taken from ILThermo Database. Total experimental data points of 1946 for the considered binaries were used to train the algorithm and to test the network obtained. The best neural network architecture determined was found to be 6-6-10-1 with a mean absolute error of 48.74 kg/m3. The resulting correlation satisfactorily represents the considered binary systems and can be used accurately for solvent related calculations requiring properties of these systems.
References
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5. Andreatta, A. E., A. Arce, E. Rodil, and A. Soto (2009b). Physical and excess properties of (methyl acetate + methanol + 1-octyl-3-methyl- imidazolium bis(trifluoromethylsulfonyl)imide) and its binary mixtures at T = 298.15 K and atmospheric pressure. J. Chem. Thermodyn., Vol. 41, 1317-1323.
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7. Arce, A., H. Rodriguez, and A. Soto (2006a). Effect of anion fluorination in 1-ethyl-3-methylimidazolium as solvent for the liquid extraction of ethanol from ethyl tert-butyl ether. Fluid Phase Equilib., Vol. 242, 164-168.
8. Arce, A., E. Rodil, and A. Soto (2006b). Volumetric and viscosity study for the mixtures of 2-ethoxy-2- methylpropane, ethanol, and 1-ethyl- 3-methylimidazolium ethyl sulfate ionic liquid. J. Chem. Eng. Data, Vol. 51, 1453-1457.
9. Bhujrajh, P. and N. Deenadayalu (2007). Liquid densities and excess molar volumes for binary systems (ionic liquids + methanol or water) at 298.15, 303.15 and 313.15 K, and at atmospheric pressure. J. Solution Chem., Vol. 36, 631-642.
10. Calvar, N., B. Gonzales, E. Gomez, and A. Dominguez (2006). Vapor-liquid equilibria for the ternary system ethanol + water + 1-butyl-3- methylimidazolium chloride and the corresponding binary systems at 101.3 kPa. J. Chem. Eng. Data, Vol. 51, 2178- 2181.
11. Deenadayalu, N. and P. Bhujrajh (2008). Density, speed of sound, and derived thermodynamic properties of ionic liquids [EMIM]+[BETI]- or ([EMIM]+[CH3(OCH2CH2)2OSO3]- + methanol or + acetone) at T = (298.15 or 303.15 or 313.15) K. J. Chem. Eng. Data, Vol. 53, 1098-1102.
12. Diedenhofen, M. and A. Klamt (2010). COSMO-RS as a tool for property prediction of IL mixtures- A review. Fluid Phase Equilib., Vol. 294, 31-38.
13. Domanska, U., A. Pobudkowska, and A. Wisniewska (2006). Solubility and excess molar properties of 1,3- dimethylimidazolium methylsulfate, or 1-butyl-3-methylimidazolium methylsulfate, or 1-butyl-3- methylimidazolium octylsulfate ionic liquids with n-alkanes and alcohols: analysis in terms of the PFP and FBT models. J. Solution Chem., Vol. 35, 311- 334.
14. Domanska, U. and M. Laskowska (2008). Phase equilibria and volumetric properties of (1-ethyl-3- methylimidazolium ethylsulfate + alcohol or water) binary systems. J. Solution Chem., Vol. 37, 1271-1287.
15. Domanska, U. and M. Laskowska (2009). Temperature and composition dependence of the density and viscosity of binary mixtures of {1-butyl- 3-methylimidazolium thiocyanate + 1- alcohols}. J. Chem. Eng. Data, Vol. 54, 2113-2119.
16. Garcia-Miaja, G., J. Troncoso, and L. Romani (2008). Excess properties for binary systems ionic liquid + ethanol: Experimental results and theoretical description using the ERAS model. Fluid Phase Equilib., Vol. 274, 59-67.
17. Gardas, R. L. and J. A. P. Coutinho (2008). A group contribution method for the viscosity estimation of ionic liquids. Fluid Phase Equilib., Vol. 266, 195-201.
18. Gardas, R. L. and J. A. P. Coutinho (2009). Group contribution methods for the prediction of thermophysical and transport properties of ionic liquids. AIChE J., Vol. 55, 1274-1290.
19. Giro, F. M., F. A. Gonzales, and A. G. M. Ferreira., I. M. A. Fonseca (2003). Viscosity and density data of the system water + n-pentyl acetate + methanol: calculations with a modified Redlich-Kwong-Soave equation of state. Fluid Phase Equilib., Vol. 204, 217.
20. Goldon, A., K. Dabrowska, and T. Hofman (2007). Densities and excess volumes of the 1,3- dimethylimidazolium methylsulfate + methanol system at temperatures from (313.15 to 333.15) K and pressures from (0.1 to 25) MPa. J. Chem. Eng. Data, Vol. 52, 1830-1837.
21. Gomez, E., N. Calvar, I. Dominguez, and A. Dominguez (2006a). Physical properties of the ternary mixture ethanol + water + 1-hexyl-3- methylimidazolium chloride at 298.15K. Phys. Chem. Liq., Vol. 44, 409- 417.
22. Gomez, E., B. Gonzalez, N. Calvar, E. Tojo, and A. Dominguez (2006b). Physical properties of pure 1-ethyl-3- methylimidazolium ethylsulfate and its binary mixtures with ethanol and water at several temperatures. J. Chem. Eng. Data, Vol. 51, 2096-2102.
23. Gomez, E., B. Gonzalez, N. Calvar, and A. Dominguez (2008). Excess molar properties of ternary system (ethanol + water + 1,3-dimethylimidazolium methyl sulfate) and its binary mixtures at several temperatures. J. Chem. Thermodyn., Vol. 40, 1208-1216.
24. Gonzalez, E. J., L. Alonso, and A. Dominguez (2006). Physical properties of binary mixtures of the ionic liquid 1- methyl-3-octylimidazolium chloride with methanol, ethanol, and 1- propanol at T = (298.15, 313.15, and 328.15) K and at P ) 0.1 MPa. J. Chem. Eng. Data, Vol. 51, 1446-1452.
25. Gonzalez, E. J., B. Gonzales, N. Calvar, and A. Dominguez (2007). Physical properties of binary mixtures of the ionic liquid 1-ethyl-3- methylimidazolium ethyl sulfate with several alcohols at T = (298.15, 313.15, and 328.15) K and atmospheric pressure. J. Chem. Eng. Data, Vol. 52, 1641-1648.
26. Gonzalez, B., N. Calvar, E. Gomez, and A. Dominguez (2008). Physical properties of the ternary system (ethanol + water + 1-butyl-3- methylimidazolium methylsulphate) and its binary mixtures at several temperatures. J. Chem. Thermodyn., Vol. 40, 1274-1281.
27. Gonzalez, B., N. Calvar, E. Gomez, I. Dominguez, and A. Dominguez (2009). Synthesis and physical properties of 1- ethylpyridinium ethylsulfate and its binary mixtures with ethanol and 1- propanol at several temperatures. J. Chem. Eng. Data, Vol. 54, 1353-1358.
28. Han, C., S. Xia, P. Ma, and F. Zeng (2009). Densities of ionic liquid [BMIM][BF4] + ethanol, + benzene, and + acetonitrile at different temperature and pressure. J. Chem. Eng. Data, Vol. 54, 2971-2977.
29. Heintz, A., D. Klasen, and J. K. Lehmann (2002). Excess molar volumes and viscosities of binary mixtures of methanol and the ionic liquid 4- methyl-n-butylpyridinium tetrafluoroborate at 25, 40, and 50 deg C. J. Solution Chem., Vol. 31, 467-476.
30. Hofman, T., A. Goldon, A. Nevines, and T. M. Letcher (2008). Densities, excess volumes, isobaric expansivity, and isothermal compressibility of the (1- ethyl-3-methylimidazolium ethylsulfate + methanol) system at temperatures (283.15 to 333.15) K and pressures from (0.1 to 35) MPa. J. Chem. Thermodyn., Vol. 40, 580-591.
31. Huo, Y., S. Xia, and P. Ma (2007). Densities of ionic liquids, 1-butyl-3- methylimidazolium hexafluorophosphate and 1-butyl-3- methylimidazolium tetrafluoroborate, with benzene, acetonitrile, and 1- propanol at T = (293.15 to 343.15) K. J. Chem. Eng. Data, Vol. 52, 2077-2082.
32. Iglesias-Otero, M. A., J. Troncoso, and E. Carballo (2007). Density and refractive index for binary systems of the ionic liquid [Bmim][BF4] with methanol, 1,3-dichloropropane, and dimethyl carbonate. J. Solution Chem., Vol. 36, 1219-1230.
33. Iglesias-Otero, M. A., J. Troncoso, E. Carballo, and L. Romani (2008a). Density and refractive index in mixtures of ionic liquids and organic solvents: Correlations and predictions. J. Chem. Thermodyn., Vol. 40, 949-956.
34. Iglesias-Otero, M. A., J. Troncoso, E. Carballo, and L. Romani (2008b). Densities and excess enthalpies for ionic liquids + ethanol or + nitromethane. J. Chem. Eng. Data, Vol. 53, 1298-1301.
35. Kurnia, A., Wilfred, C.D, and T. Murugesan, 2009. Thermophysical properties of hydroxyl ammonium ionic liquids. J. Chem. Thermodyn., Vol. 41, 517-521.
36. Liu, W., L. Cheng, Y. Zhang, H. Wang, and M. Yu (2008). The physical properties of aqueous solution of room-temperature ionic liquids based on imidazolium: database and evaluation. J. Mol. Liq., Vol. 140, 68-72.
37. Matkowska, D., A. Golden, and T.Hofman (2010). Densities, excess volumes, isobaric expansivities, and isothermal compressibilities of the 1- ethyl-3-methylimidazolium ethylsulfate + ethanol system at temperatures (283.15 to 343.15) K and pressures from (0.1 to 35) MPa. J. Chem. Eng. Data, Vol. 55, 685-693.
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Published
2015-12-31
How to Cite
Ramos, K. F. P. O., Muriel, C. A. M., Adonardo, A. P., Soriano, A. N., & Bungay, V. C. (2015). Prediction of Density of Binary Mixtures of Ionic Liquids with Alcohols (Methanol/Ethanol/1-Propanol) using Artificial Neural Network. ASEAN Journal of Chemical Engineering, 15(2), 33-50. Retrieved from https://journal.ugm.ac.id/v3/AJChE/article/view/8877
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