Molecular insight into dynamic and structural properties of the deep eutectic solvent based on Choline Chloride and Stearic acid A molecular dynamics study

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.2023.28350.1030

Abstract

In this work, the Structural and dynamic properties of eutectic solvents of choline chloride (Ch+ Cl-) and stearic acid (STA) were investigated using molecular dynamics simulations. Structural properties of the binary mixture of STA and [Ch +] [Cl-] with a molar ratio of 1:1 show a strong interaction between the (COOH) of STA and Cl - anion in the binary mixture. Compared to the low molecular mass of the chloride anion, the strong interaction between the anion and HBD led to a decrease in the migration of this ion compared to acid. The results showed that Cl- anion is an effective species in binary mixtures, playing a key role formation of deep eutectic solvents.

Keywords

References

[1] Dua, R.,  Shrivastava, S.,  Shrivastava, S. L., Srivastava, S. Middle-East Journal of Scientific Research, 2012, 846-855
[2] Tavares, A. P.,  Rodríguez, O., Macedo, E. A. IntechOpen, 2013
[3] Pena‐Pereira, F., Namieśnik, J. ChemSusChem, 2014, 1784-1800
[4] van Osch, D. J.,  Zubeir, L. F.,  van den Bruinhorst, A.,  Rocha, M. A., Kroon, M. C. Green Chemistry, 2015, 4518-4521
[5] Dwamena, A. K. Separations, 2019, 6- 9
[6] Smith, E. L.,  Abbott, A. P., Ryder, K. S. Chemical reviews, 2014, 11060-11082
[7] Van Osch, D. J.,  Dietz, C. H.,  Warrag, S. E., Kroon, M. C. ACS Sustainable Chemistry & Engineering, 2020, 10591-10612
[8] Nair, P. C., Miners, J. O. In silico pharmacology, 2014, 1-4
[9] Martins, M. A.,  Crespo, E. A.,  Pontes, P. V.,  Silva, L. P.,  Bülow, M.,  Maximo, G. J.,  Batista, E. A.,  Held, C.,  Pinho, S. P., Coutinho, J. A.  ACS Sustainable Chemistry & Engineering, 2018,  8836-8846
[10] Mendez-Morales, T.,  Carrete, J.,  Bouzon-Capelo, S.,  Perez-Rodriguez, M.,  Cabeza, O.,  Gallego, L. J., Varela, L. M. The Journal of Physical Chemistry B, 2013, 3207-3220
[11] Pour, S. B.,  Sardroodi, J. J., Ebrahimzadeh, A. R.  Molecular Graphics and Modelling, 2022, 114- 126
[12] Brehm, M., Kirchner, B.  ACS Publications, 2011, 28- 42
[13] Pour, S. B.,  Sardroodi, J. J., Ebrahimzadeh, A. R. Journal of Molecular Liquids, 2021, 334- 352
[14] Del Pópolo, M. G., Voth, G. A. The Journal of Physical Chemistry B, 2004, 1744-1752.
[15] Martínez, L.,  Andrade, R.,  Birgin, E. G., Martínez, J. M. Journal of computational chemistry, 2009, 2157-2164.
[16] Nelson, M. T.,  Humphrey, W.,  Gursoy, A.,  Dalke, A.,  Kalé, L. V.,  Skeel, R. D., Schulten, K. The International Journal of Supercomputer Applications and High Performance Computing, 1996, 251-268.
[17] Liu, J.,  Li, D., Liu, X.  The Journal of chemical physics, 2016, 145- 164
[18] Shi, B.,  Sinha, S., Dhir, V. K. The Journal of chemical physics, 2006, 121- 137
[19] Benazzouz, B., Zaoui, A. Applied Clay Science, 2012, 44-51.

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History

  • Receive Date: 22 February 2023
  • Revise Date: 14 March 2023
  • Accept Date: 14 March 2023

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