COSMO-RS Prediction for Choline Chloride/Urea Based Deep Eutectic Solvent: Chemical Structure and Application as Agent for Natural Gas Dehydration
In recent years, green solvents named deep eutectic solvents (DESs) have been found to possess significant properties and to be applicable in several technologies. Choline chloride (ChCl) mixed with urea at a ratio of 1:2 and 80 °C was the first discovered DES. In this article, chemical structure and combination mechanism of ChCl: urea based DES were investigated. Moreover, the implementation of this DES in water removal from natural gas was reported. Dehydration of natural gas by ChCl:urea shows significant absorption efficiency compared to triethylene glycol. All above operations were retrieved from COSMOthermX software. This article confirms the potential application of DESs in gas industry.
[1] Abbott, A.P., et al., Novel solvent properties of choline chloride/urea mixtures. Chemical Communications, 2003(1): p. 70-71.
[2] Zhang, Q., et al., Deep eutectic solvents: syntheses, properties and applications. Chem. Soc. Rev., 2012. 41(21): p. 7108-7146.
[3] Hayyan, M., et al., Triethylene glycol based deep eutectic solvents and their physical properties. Journal of the Taiwan Institute of Chemical Engineers, 2015. 50: p. 24-30.
[4] García, G., et al., Deep Eutectic Solvents: Physicochemical Properties and Gas Separation Applications. Energy & Fuels, 2015. 29(4): p. 2616-2644.
[5] García, G., M. Atilhan, and S. Aparicio, An approach for the rationalization of melting temperature for deep eutectic solvents from DFT. Chemical Physics Letters, 2015. 634: p. 151-155.
[6] Shah, D. and F.S. Mjalli, Effect of water on the thermo-physical properties of Reline: An experimental and molecular simulation based approach. Physical Chemistry Chemical Physics, 2014. 16(43): p. 23900-23907.
[7] Sun, H., et al., Theoretical study on the structures and properties of mixtures of urea and choline chloride. Journal of Molecular Modeling, 2013. 19(6): p. 2433-2441.
[8] Yue, D., et al., Structure and electrochemical behavior of ionic liquid analogue based on choline chloride and urea. ElectrochimicaActa, 2012. 65: p. 30-36.
[9] GharehBagh, F.S., et al., Zinc (II) chloride-based deep eutectic solvents for application as electrolytes: Preparation and characterization. Journal of Molecular Liquids, 2015. 204: p. 76-83.
[10] Morrison, H.G., C.C. Sun, and S. Neervannan, Characterization of thermal behavior of deep eutectic solvents and their potential as drug solubilization vehicles. International Journal of Pharmaceutics, 2009. 378(1–2): p. 136-139.
[11] Gu, L., et al., A novel deep eutectic solvent for biodiesel preparation using a homogeneous base catalyst. Chemical Engineering Journal, 2015. 259(0): p. 647-652.
[12] Abbott, A.P., et al., A Comparative Study of Nickel Electrodeposition Using Deep Eutectic Solvents and Aqueous Solutions. ElectrochimicaActa, 2015. 176: p. 718-726.
[13] Mohsenzadeh, A., et al., Investigation of formation damage by Deep Eutectic Solvents as new EOR agents. Journal of Petroleum Science and Engineering, 2015. 129: p. 130-136.
[14] Abo-Hamad, A., et al., Potential applications of deep eutectic solvents in nanotechnology. Chemical Engineering Journal, 2015. 273: p. 551-567.
[15] Wu, S.-H., et al., Vapor pressure of aqueous choline chloride-based deep eutectic solvents (ethaline, glyceline, maline and reline) at 30–70 °C. ThermochimicaActa, 2012. 544(0): p. 1-5.
[16] Mulyono, S., et al., Separation of BTEX aromatics from n-octane using a (tetrabutylammonium bromide + sulfolane) deep eutectic solvent - experiments and COSMO-RS prediction. RSC Advances, 2014. 4(34): p. 17597-17606.
[17] TURBOMOLE, A development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH. 2013.
[18] Eckert, F.K., A., COSMOtherm. 2013, COSMOlogic GmbH & Co. KG: Leverkusen: Germany.
[19] Pena-Pereira, F. and J. Namieśnik, Ionic Liquids and Deep Eutectic Mixtures: Sustainable Solvents for Extraction Processes. ChemSusChem, 2014. 7(7): p. 1784-1800.
[20] Yadav, A., et al., Densities of aqueous mixtures of (choline chloride + ethylene glycol) and (choline chloride + malonic acid) deep eutectic solvents in temperature range 283.15–363.15 K. ThermochimicaActa, 2015. 600: p. 95-101.
[21] Twu, C.H., et al., Advanced equation of state method for modeling TEG–water for glycol gas dehydration. Fluid Phase Equilibria, 2005. 228–229: p. 213-221.
[22] Mokhatab, S. and W.A. Poe, Appendix 3: Physical Properties of Fluids, in Handbook of Natural Gas Transmission and Processing (Second Edition), S. Mokhatab and W.A. Poe, Editors. 2012, Gulf Professional Publishing: Boston. p. 745-757
[23] Tayeb Aissaoui, Inas M. AlNashef, Umair A. Qureshi, Yacine Benguerba. Potential Applications of Deep Eutectic Solvents in Natural Gas Sweetening for CO2 Capture. Submitted to Reviews in Chemical Engineering, (2016).
[1] Abbott, A.P., et al., Novel solvent properties of choline chloride/urea mixtures. Chemical Communications, 2003(1): p. 70-71.
[2] Zhang, Q., et al., Deep eutectic solvents: syntheses, properties and applications. Chem. Soc. Rev., 2012. 41(21): p. 7108-7146.
[3] Hayyan, M., et al., Triethylene glycol based deep eutectic solvents and their physical properties. Journal of the Taiwan Institute of Chemical Engineers, 2015. 50: p. 24-30.
[4] García, G., et al., Deep Eutectic Solvents: Physicochemical Properties and Gas Separation Applications. Energy & Fuels, 2015. 29(4): p. 2616-2644.
[5] García, G., M. Atilhan, and S. Aparicio, An approach for the rationalization of melting temperature for deep eutectic solvents from DFT. Chemical Physics Letters, 2015. 634: p. 151-155.
[6] Shah, D. and F.S. Mjalli, Effect of water on the thermo-physical properties of Reline: An experimental and molecular simulation based approach. Physical Chemistry Chemical Physics, 2014. 16(43): p. 23900-23907.
[7] Sun, H., et al., Theoretical study on the structures and properties of mixtures of urea and choline chloride. Journal of Molecular Modeling, 2013. 19(6): p. 2433-2441.
[8] Yue, D., et al., Structure and electrochemical behavior of ionic liquid analogue based on choline chloride and urea. ElectrochimicaActa, 2012. 65: p. 30-36.
[9] GharehBagh, F.S., et al., Zinc (II) chloride-based deep eutectic solvents for application as electrolytes: Preparation and characterization. Journal of Molecular Liquids, 2015. 204: p. 76-83.
[10] Morrison, H.G., C.C. Sun, and S. Neervannan, Characterization of thermal behavior of deep eutectic solvents and their potential as drug solubilization vehicles. International Journal of Pharmaceutics, 2009. 378(1–2): p. 136-139.
[11] Gu, L., et al., A novel deep eutectic solvent for biodiesel preparation using a homogeneous base catalyst. Chemical Engineering Journal, 2015. 259(0): p. 647-652.
[12] Abbott, A.P., et al., A Comparative Study of Nickel Electrodeposition Using Deep Eutectic Solvents and Aqueous Solutions. ElectrochimicaActa, 2015. 176: p. 718-726.
[13] Mohsenzadeh, A., et al., Investigation of formation damage by Deep Eutectic Solvents as new EOR agents. Journal of Petroleum Science and Engineering, 2015. 129: p. 130-136.
[14] Abo-Hamad, A., et al., Potential applications of deep eutectic solvents in nanotechnology. Chemical Engineering Journal, 2015. 273: p. 551-567.
[15] Wu, S.-H., et al., Vapor pressure of aqueous choline chloride-based deep eutectic solvents (ethaline, glyceline, maline and reline) at 30–70 °C. ThermochimicaActa, 2012. 544(0): p. 1-5.
[16] Mulyono, S., et al., Separation of BTEX aromatics from n-octane using a (tetrabutylammonium bromide + sulfolane) deep eutectic solvent - experiments and COSMO-RS prediction. RSC Advances, 2014. 4(34): p. 17597-17606.
[17] TURBOMOLE, A development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH. 2013.
[18] Eckert, F.K., A., COSMOtherm. 2013, COSMOlogic GmbH & Co. KG: Leverkusen: Germany.
[19] Pena-Pereira, F. and J. Namieśnik, Ionic Liquids and Deep Eutectic Mixtures: Sustainable Solvents for Extraction Processes. ChemSusChem, 2014. 7(7): p. 1784-1800.
[20] Yadav, A., et al., Densities of aqueous mixtures of (choline chloride + ethylene glycol) and (choline chloride + malonic acid) deep eutectic solvents in temperature range 283.15–363.15 K. ThermochimicaActa, 2015. 600: p. 95-101.
[21] Twu, C.H., et al., Advanced equation of state method for modeling TEG–water for glycol gas dehydration. Fluid Phase Equilibria, 2005. 228–229: p. 213-221.
[22] Mokhatab, S. and W.A. Poe, Appendix 3: Physical Properties of Fluids, in Handbook of Natural Gas Transmission and Processing (Second Edition), S. Mokhatab and W.A. Poe, Editors. 2012, Gulf Professional Publishing: Boston. p. 745-757
[23] Tayeb Aissaoui, Inas M. AlNashef, Umair A. Qureshi, Yacine Benguerba. Potential Applications of Deep Eutectic Solvents in Natural Gas Sweetening for CO2 Capture. Submitted to Reviews in Chemical Engineering, (2016).
@article{"International Journal of Chemical, Materials and Biomolecular Sciences:74448", author = "Tayeb Aissaoui and Inas M. AlNashef", title = "COSMO-RS Prediction for Choline Chloride/Urea Based Deep Eutectic Solvent: Chemical Structure and Application as Agent for Natural Gas Dehydration", abstract = "In recent years, green solvents named deep eutectic solvents (DESs) have been found to possess significant properties and to be applicable in several technologies. Choline chloride (ChCl) mixed with urea at a ratio of 1:2 and 80 °C was the first discovered DES. In this article, chemical structure and combination mechanism of ChCl: urea based DES were investigated. Moreover, the implementation of this DES in water removal from natural gas was reported. Dehydration of natural gas by ChCl:urea shows significant absorption efficiency compared to triethylene glycol. All above operations were retrieved from COSMOthermX software. This article confirms the potential application of DESs in gas industry.", keywords = "COSMO-RS, deep eutectic solvents, dehydration, natural gas, structure, organic salt.", volume = "11", number = "1", pages = "9-4", }
