Mathematical Modeling of the Solubility of Carbon Dioxide in Deep Eutectic Solvents

Shahla Z. Ahmad; Arkan J. Hadi; Shagull M. Ali

doi:10.24237/djes.2023.16106

Authors

Shahla Z. Ahmad
shahla.ahmed@cheme.soran.edu.iq
Department of Chemical Engineering, Faculty of Engineering, Soran University, Soran, Erbil, Kurdistan Region, Iraq
Arkan J. Hadi Department of Chemical Engineering, Faculty of Engineering, Soran University, Soran, Erbil, Kurdistan Region, Iraq
Shagull M. Ali Department of Chemical Engineering, Faculty of Engineering, Soran University, Soran, Erbil, Kurdistan Region, Iraq

Keywords:

Deep eutectic solvents, CO2 Solubility, Chemical absorption, Peng–Robinson EOS, Mixing rules

Abstract

The increase in energy consumption, along with an increase in human population and industrial activities after the industrial revolution, has caused to increase in the consumption of fossil fuels. Carbon dioxide from fossil fuels has the most significant effect on the production of greenhouse gases and global warming. The absorption of CO2 emitted into the atmosphere is the most crucial method to reduce carbon dioxide in the air. Recently, a new solvent has been developed to absorb greenhouse gases under the name of deep eutectic solvents (DES). These solvents are biodegradable, non-toxic, or low-toxic compounds that are easily obtained. A mathematical model based on the Peng–Robinson (PR) equation of state (EOS) with three different mixing rules Modified van der Waal's (M1), Quadratic (M2) and Wong Sandler (M3) was developed to correlate the CO2 solubility in six types of DESs. The model was validated and compare with the obtained experimental data reported in the literature at temperatures (293.15 – 333.15) K and pressure (0.405 – 30.408) bar. The experimental and calculated data of PR EOS with three mixing rules were generally in a good agreement by obtaining % AARD a round (0.08 – 8.08), (0.05 – 7.58) and (0.09 – 6.56) for M1, M2 and M3 respectively, and the best results with less %AARD was obtained from Wong-Sandler mixing rule in the most of cases.

Downloads

Download data is not yet available.

References

Zhang Y. Thermodynamic Analysis and Screening ILs/DESs-based Absorbents for CO2 Separation. Thesis. 2016. 1–234 p.

Mahi MR, Mokbel I, Negadi L, Dergal F, Jose J. Experimental solubility of carbon dioxide in monoethanolamine, or diethanolamine or N-methyldiethanolamine (30 wt%) dissolved in deep eutectic solvent (choline chloride and ethylene glycol solution). J Mol Liq [Internet]. 2019;289:111062. Available from: https://doi.org/10.1016/j.molliq.2019.111062

Liu B, Mahmood BS, Mohammadian E, Manshad AK, Rosli NR, Ostadhassan M. Measurement of solubility of CO2 in NaCl, CaCl2, MgCl2 and MgCl2 + CaCl2 brines at temperatures from 298 to 373 K and pressures up to 20 mpa using the potentiometric titration method. Energies. 2021;14(21).

Hangx S. Behaviour of the CO2-H2O system and preliminary mineralisation model and experiments. CATO Work WP [Internet]. 2005;(December):1–43. Available from: http://scholar.google.com/scholar?hl=en&btnG=Search&q=intitle:Behaviour+of+the+CO2-H2O+system+and+preliminary+mineralisation+model+and+experiments#0

Aissaoui T, Alnashef IM, Qureshi UA, Benguerba Y. Potential applications of deep eutectic solvents in natural gas sweetening for CO2 capture. Rev Chem Eng. 2017;33(6):523–50.

Dietz CHJT, van Osch DJGP, Kroon MC, Sadowski G, van Sint Annaland M, Gallucci F, et al. PC-SAFT modeling of CO2 solubilities in hydrophobic deep eutectic solvents. Fluid Phase Equilib [Internet]. 2017;448(2017):94–8. Available from: http://dx.doi.org/10.1016/j.fluid.2017.03.028

Aldawsari JN, Adeyemi IA, Bessadok-Jemai A, Ali E, AlNashef IM, Hadj-Kali MK. Polyethylene glycol-based deep eutectic solvents as a novel agent for natural gas sweetening. PLoS One [Internet]. 2020;15(9 September):1–22. Available from: http://dx.doi.org/10.1371/journal.pone.0239493

Rao AB, Rubin ES. A technical, economic, and environmental assessment of amine-based CO2 capture technology for power plant greenhouse gas control. Environ Sci Technol. 2002;36(20):4467–75.

Pishro KA, Murshid G, Mjalli FS, Naser J. Investigation of CO2 solubility in monoethanolamine hydrochloride based deep eutectic solvents and physical properties measurements. Chinese J Chem Eng [Internet]. 2020;28(11):2848–56. Available from: https://doi.org/10.1016/j.cjche.2020.07.004

Xin K, Roghair I, Gallucci F, van Sint Annaland M. Total vapor pressure of hydrophobic deep eutectic solvents: Experiments and modelling. J Mol Liq [Internet]. 2021;325:115227. Available from: https://doi.org/10.1016/j.molliq.2020.115227

Cichowska-Kopczyńska I, Warmińska D, Nowosielski B. Solubility of carbon dioxide in deep eutectic solvents based on 3-amino-1-propanol and tetraalkylammonium salts at low pressure. Materials (Basel). 2021;14(3):1–14.

Shukla SK, Khokarale SG, Bui TQ, Mikkola JPT. Ionic liquids: Potential materials for carbon dioxide capture and utilization. Front Mater. 2019;6.

Wang Y, Ma C, Liu C, Lu X, Feng X, Ji X. Thermodynamic Study of Choline Chloride-Based Deep Eutectic Solvents with Water and Methanol. J Chem Eng Data. 2020;65(5):2446–57.

Ghaedi H, Ayoub M, Sufian S, Shariff AM, Hailegiorgis SM, Khan SN. CO2 capture with the help of Phosphonium-based deep eutectic solvents. J Mol Liq [Internet]. 2017;243(September):564–71. Available from: http://dx.doi.org/10.1016/j.molliq.2017.08.046

Marcus Y. Estimation of the Critical Temperatures of Some More Deep Eutectic Solvents from Their Surface Tensions. Adv Mater Sci Eng. 2018;2018:2–5.

Alizadeh V, Esser L, Kirchner B. How is CO2absorbed into a deep eutectic solvent? J Chem Phys [Internet]. 2021;154(9). Available from: https://doi.org/10.1063/5.0038093

Haghbakhsh R, Keshtkar M, Shariati A, Raeissi S. Experimental investigation of carbon dioxide solubility in the deep eutectic solvent (1 ChCl + 3 triethylene glycol) and modeling by the CPA EoS. J Mol Liq [Internet]. 2021;330:115647. Available from: https://doi.org/10.1016/j.molliq.2021.115647

Pelaquim FP, Barbosa Neto AM, Dalmolin IAL, Costa MC da. Gas Solubility Using Deep Eutectic Solvents: Review and Analysis. Ind Eng Chem Res. 2021;60(24):8607–20.

Guo W, Hou Y, Ren S, Tian S, Wu W. Formation of deep eutectic solvents by phenols and choline chloride and their physical properties. J Chem Eng Data. 2013;58(4):866–72.

Wang J, Song Z, Chen L, Xu T, Deng L, Qi Z. Prediction of CO2 solubility in deep eutectic solvents using random forest model based on COSMO-RS-derived descriptors. Green Chem Eng [Internet]. 2021;2(4):431–40. Available from: https://doi.org/10.1016/j.gce.2021.08.002

Moosanezhad-Kermani H, Rezaei F, Hemmati-Sarapardeh A, Band SS, Mosavi A. Modeling of carbon dioxide solubility in ionic liquids based on group method of data handling. Eng Appl Comput Fluid Mech [Internet]. 2021;15(1):23–42. Available from: https://doi.org/10.1080/19942060.2020.1842250

Yunus NM, Shaharun MS, Mutalib MIA, Murugesan T. Modeling of CO2 solubility in pyridinium-based ionic liquids using UNIQUAC. AIP Conf Proc. 2016;1787.

Jiménez-Gallegos R, Galicia-Luna LA, Elizalde-Solis O. Experimental vapor-liquid equilibria for the carbon dioxide + octane and carbon dioxide + decane systems. J Chem Eng Data. 2006;51(5):1624–8.

El Hadj AA, Si-Moussa C, Hanini S, Laidi M. Primena PC-SAFT i kubne jednačine stanja za koerelisanje rastvorljivosti nekih farmaceutskih i statinskih aktivnih supstanci u supekritičnom CO2. Chem Ind Chem Eng Q. 2013;19(3):449–60.

Chen Y, Ai N, Li G, Shan H, Cui Y, Deng D. Solubilities of carbon dioxide in eutectic mixtures of choline chloride and dihydric alcohols. J Chem Eng Data. 2014;59(4):1247–53.

Li G, Deng D, Chen Y, Shan H, Ai N. Solubilities and thermodynamic properties of CO2 in choline-chloride based deep eutectic solvents. J Chem Thermodyn [Internet]. 2014;75:58–62. Available from: http://dx.doi.org/10.1016/j.jct.2014.04.012

Zubeir LF, Lacroix MHM, Kroon MC. Low transition temperature mixtures as innovative and sustainable CO2 capture solvents. J Phys Chem B. 2014;118(49):14429–41.

Mirza NR, Nicholas NJ, Wu Y, Mumford KA, Kentish SE, Stevens GW. Experiments and Thermodynamic Modeling of the Solubility of Carbon Dioxide in Three Different Deep Eutectic Solvents (DESs). J Chem Eng Data. 2015;60(11):3246–52.

Lu M, Han G, Jiang Y, Zhang X, Deng D, Ai N. Solubilities of carbon dioxide in the eutectic mixture of levulinic acid (or furfuryl alcohol) and choline chloride. J Chem Thermodyn [Internet]. 2015;88:72–7. Available from: http://dx.doi.org/10.1016/j.jct.2015.04.021

Ebrahiminejadhasanabadi M. NOVEL HYBRID SOLVENTS USING A NEW STATIC Mojgan Ebrahiminejadhasanabadi. 2019;(November).

Sarmad S, Nikjoo D, Mikkola JP. Amine functionalized deep eutectic solvent for CO2 capture: Measurements and modeling. J Mol Liq [Internet]. 2020;309:113159. Available from: https://doi.org/10.1016/j.molliq.2020.113159

Springer RD, Wang Z, Anderko A, Wang P, Felmy AR. A thermodynamic model for predicting mineral reactivity in supercritical carbon dioxide: I. Phase behavior of carbon dioxide-water-chloride salt systems across the H 2O-rich to the CO 2-rich regions. Chem Geol [Internet]. 2012;322–323:151–71. Available from: http://dx.doi.org/10.1016/j.chemgeo.2012.07.008

Wilhelmsen Ø, Aasen A, Skaugen G, Aursand P, Austegard A, Aursand E, et al. Thermodynamic Modeling with Equations of State: Present Challenges with Established Methods. Ind Eng Chem Res. 2017;56(13):3503–15.

Ibrahim M, Skaugen G, Ertesvåg IS, Haug-Warberg T. Modeling CO2-water mixture thermodynamics using various equations of state (EoSs) with emphasis on the potential of the SPUNG EoS. Chem Eng Sci. 2014;113:22–34.

Adewumi D. Phase Relations in Reservoir Engineering. 2008; Available from: https://www.e-education.psu.edu/png520/

Ali E, Hadj-Kali MK, Mulyono S, Alnashef I, Fakeeha A, Mjalli F, et al. Solubility of CO2 in deep eutectic solvents: Experiments and modelling using the Peng-Robinson equation of state. Chem Eng Res Des. 2014;92(10):1898–906.

Bell IH, Mondejar ME, Bazyleva A. Application of the group contribution volume translated Peng-Robinson equation of state to new commercial refrigerant mixtures $. 2019;(June).

Mun A, Karim A. THERMODYNAMIC MODEL FOR HIGH PRESSURE PHASE BEHAVIOR OF CARBON DIOXIDE IN SEVERAL PHYSICAL SOLVENTS AT DIFFERENT TEMPERATURES. 2008;15(2):32–50.

Yang ZL, Yu HY, Chen ZW, Cheng SQ, Su JZ. A compositional model for CO 2 flooding including CO 2 equilibria between water and oil using the Peng – Robinson equation of state with the Wong – Sandler mixing rule Molar Helmholtz free energy. Pet Sci [Internet]. 2019;16(4):874–89. Available from: https://doi.org/10.1007/s12182-018-0294-2

Mirza NR, Nicholas NJ, Wu Y, Kentish S, Stevens GW. Estimation of Normal Boiling Temperatures, Critical Properties, and Acentric Factors of Deep Eutectic Solvents. J Chem Eng Data. 2015;60(6):1844–54.

Haider MB, Jha D, Marriyappan Sivagnanam B, Kumar R. Modelling and simulation of CO2 removal from shale gas using deep eutectic solvents. J Environ Chem Eng [Internet]. 2019;7(1). Available from: https://doi.org/10.1016/j.jece.2018.10.061