Enhancement of supercritical carbon dioxide solubility modelsusing molecular simulation data

Hojatollah Moradi; Nariman Rezamandi; Hedayat Azizpour; Hossein Bahmanyar; Kamran Keynejad; Zahra Nasrollahi

Korean Journal of Chemical Engineering, Vol.39, No.3, 717-723, March, 2022

DOI10.1007/s11814-021-0922-1 Export Citation

Enhancement of supercritical carbon dioxide solubility modelsusing molecular simulation data

Hojatollah Moradi¹, Nariman Rezamandi¹, Hedayat Azizpour^{1, 2, †}, Hossein Bahmanyar^{1, †}, Kamran Keynejad², and Zahra Nasrollahi²

¹Surface Phenomena and Liquid-Liquid Extraction Research Laboratory, School of Chemical Engineering, University of Tehran, Tehran, Iran
²Fouman Faculty of Engineering, College of Engineering, University of Tehran, Fouman, Iran

E-mail:,

Supercritical carbon dioxide (SC-CO2) has been used in a broad range of industrial applications due to its unique properties, which underlines the importance of understanding its exact behavior under different operating conditions. In this study, the solubility parameter (SP) of SC-CO2 was calculated using molecular dynamics simulation at varying temperature and pressure and different concentrations of methanol as a co-solvent. The obtained simulation results were used to create a model for solubility parameter using response surface methodology (RSM). These data were then used to improve three available empirical correlations of SC-CO2’s solubility parameter. The resulting equations were vastly superior in predicting the solubility parameter with an average coefficient of determination of 96.33%.

Keywords:Supercritical Carbon Dioxide;Solubility Parameter;Molecular Dynamics Simulation

[References]

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[1] Du Y, Zhang H, Li X, Zhang Y, Yuan S, Energy Fuels, 34, 3483 (2020)

[2] Tarabasz K, Krzysztoforski J, Szwast M, Henczka M, Mater. Lett., 163, 54 (2016)

[3] Ougiyanagi J, Meguro Y, Yoshida Z, Imura H, Ohashi K, Talanta, 59, 1189 (2003)

[4] Sahena F, Zaidul ISM, Jinap S, Karim AA, Abbas KA, Norulaini NAN, Omar AKM, J. Food Eng., 95, 240 (2009)

[5] Hildebrand JH, Wood SE, J. Chem. Phys., 1, 817 (1933)

[6] Hildebrand JH, J. Soc. Chem. Indus., 55, 665 (1936)

[7] Hui L, Rui W, Weiyu F, Zhaomin L, Tao M, Guozhi N, Acta Petrolei Sinica, 31, 78 (2015)

[8] Marcus Y, ACS Omega, 3, 524 (2018)

[9] Zhang M, Dou M, Wang M, Yu Y, J. Mol. Liq., 248, 322 (2017)

[10] Marcus Y, J. Supercrit. Fluids, 38, 7 (2006)

[11] Marcus Y, J. Solution Chem., 48, 1025 (2019)

[12] Barton AFM, Chem. Rev., 75, 731 (1975)

[13] Hildebrand J, Scott RL, The solubility of nonelectrolytes, Reinhold Publication Corp. New York (1950).

[14] Hansen CM, The three dimensional solubility parameter and solvent diffusion coefficient, Danish Technical Press, Copenhagen (1967).

[15] Giddings JC, Myers MN, McLaren L, Keller RA, Science,, 162, 67 (1968)

[16] Panayiotou C, Fluid Phase Equilib., 131, 21 (1997)

[17] Moradi H, Azizpour H, Bahmanyar H, Mohammadi N, Akbari M, Heliyon, 6, 5385 (2020)

[18] Moradi H, Azizpour H, Bahmanyar H, Mohammadi M, Inorg. Chem. Commun., 118, 108048 (2020)

[19] Jafari L, Moradi H, Tavan Y, Chem. Pap., 74, 651 (2020)

[20] Emamian M, Azizpour H, Moradi H, Keynejad K, Bahmanyar H, Nasrollahi Z, Chem. Prod. Process Model. (2021).

[21] Moradi H, Azizpour H, Bahmanyar H, Rezamandi N, Zahedi P, Chem. Eng. Technol., 44, (2021).

[22] Cheng X, Feng C, Wang Y, Wang L, Chem. Online, 10, (2000).

[23] Tong Y, Li H, Zhai S, Wang K, An Q, J. Chem. Thermodyn.,, 141, 105952 (2020)

[24] Shahamat M, Rey AD, Polym. J., 54, 4997 (2013)

[25] Dobbs JM, Wong JM, Lahiere RJ, Johnston KP, Ind. Eng. Chem. Res., 26, 56 (1987)

[26] Ting SST, Macnaughton SJ, Tomasko DL, Foster NR, Ind. Eng. Chem. Res., 32, 1471 (1993)