Investigation of Menthol and Caprylic acid based Deep Eutectic Solvent from the Point of View of Molecular Dynamics Simulation and COSMO-RS

Document Type : Original Article

Authors

1 Molecular Science and Engineering Research Group (MSERG), Molecular Simulation Lab, Azarbaijan Shahid Madani University, Tabriz, Iran

2 Department of Chemistry, University of Cincinnati, Cincinnati, OH 45221, United States

10.22049/cic.2023.28599.1033

Abstract

Abstract
The widespread use of toxic and volatile organic solvents has led to a new challenge in the industry. In this regard, the design of green and biodegradable solvents such as deep eutectic solvents (DESs) has attracted a lot of attention. Molecular-level description of the interactions between HBA and HBA can provide a valuable perspective for the design of these green solvents. In order to, COSMO-RS was used for screening potential DESs qualitatively. Then, we herein performed molecular dynamics (MD) simulations on DES based on Caprylic acid (CAP) and menthol (MEN) which is very widely used in the process of separating pollutants and biomolecules from the water environment and it was observed that the hydroxyl group of menthol plays a key role in the formation of deep eutectic solvents based on MEN and CAP.

Keywords

References

[1] Brennecke, J.F. Maginn, E.J. American Institute of Chemical Engineers. AIChE Journal. 2001, 47- 84.
[2] Zhang, Q. Vigier, K.D.O. Royer, S. Jérôme, F. Chemical Society Reviews. 2012, 7108-46.
[3] Li, X. Wan, M. Gao, L. Fang, W. Scientific reports. 2016, 1-17.
[4] Kirchhoff, M.M. Environmental science & technology. 2003, 5349-53.
[5] Sas, O.G. Villar, L. Domínguez, Á. González, B. Macedo, E.A Environmental Technology & Innovation. 2022, 25-37.
[6] Humphrey, W. Dalke, A. Schulten, K. Journal of molecular graphics. 1996, 33-38.
[7] Wojeicchowski, J.P. Ferreira, A.M. Abranches, D.O. Mafra, M.R. Coutinho, J.A. ACS Sustainable Chemistry & Engineering, 2020,12132-41.
[8] Martínez, L. Andrade, R. Birgin, E.G. Martínez, J.M. Journal of computational chemistry. 2009, 157-164.
[9] Acun, B. Hardy, D.J. Kale, L.V. Li, K. Phillips, J.C. Stone, J.E. IBM journal of research and development. 2018, 1-4.
[10] Davidchack, R.L. Handel, R. Tretyakov, M. The Journal of chemical physics. 2009, 130-136
[11] Papapetrou, A. Proceedings of the Physical Society. Section A. 1951,  57-64.
[12] Sneha, P. Doss, C.G.P. Advances in protein chemistry and structural biology. 2016,181-224.
[13] Shah, D. Mansurov, U. Mjalli, F.S. Physical Chemistry Chemical Physics. 2019, 17200-8.
[14] Zikri, A.T. Pranowo, H.D. Haryadi, W. Indonesian Journal of Chemistry. 2020, 383-90.
[15] Reddy, T.D.N. Mallik, B.S. Physical Chemistry Chemical Physics. 2017,10358-70.
[16] Brehm, M. Kirchner, B. ACS Publications, 2011.
[17] Perkins, S.L. Painter, P. Colina, C.M. The Journal of Physical Chemistry B. 2013 10250-60.
[18] Kowsari, M.H. Fakhraee, M. Journal of Chemical & Engineering Data. 2015, 551-60.
[19] Marsh, K.N. ACS Publications, 2006.
[20] Lemaoui, T. Darwish, A.S. Hammoudi, N.E.H. Abu Hatab, F. Attoui, A., Alnashef, I.M. Industrial & Engineering Chemistry Research. 2020, 13343-54.

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History

  • Receive Date: 25 April 2023
  • Revise Date: 03 May 2023
  • Accept Date: 04 May 2023

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