ASM 2019

Poster (P4)


A Molecular Dynamics Study to Investigate the Effect of Hydration on the Structure of Reline Deep Eutectic Solvent

 

Pratibha Kumari, Shobhna, Supreet Kaur, and Hemant K. Kashyap*

 

Department of Chemistry, Indian Institute of Technology Delhi, Hauz Khas, New Delhi 110016, India

 

We have performed an all-atom molecular dynamics simulations to study the effect of water on the microscopic structural arrangement of reline deep eutectic solvent for different concentration of reline in water and complemented the obtained results with recently measured neutron scattering experimental data. This work is significant because water is introduced as a second hydrogen bond donor/acceptor in reline deep eutectic solvent, as the structure is mainly guided by hydrogen bonding and electrostatic interactions. We have examine the simulated X-ray scattering structure functions, their partial components, and hydrogen bonding interactions to interpret the effects of water on different intermolecular interactions in reline-water mixtures. It is observed that at lower hydration level, reline structure is qualitatively retained. At higher hydration level, most water molecules solvate chloride anions and ammonium group of choline cations impacting choline-choline, choline-chloride, and chloride-chloride interactions. The present study reveals that at and above 41 wt % of water, the molecular arrangement of reline radically changes and set to transition from reline to an aqueous solution of reline components with further increase in the hydration level. Hydrogen bond analysis reveals the presence of strong chloride-water H-bonding interaction, which slowly replaces choline-chloride and urea-chloride hydrogen bondings with increase in mixture hydration level.

 

References:

 

1.Kaur, S.; Sharma, S.; Kashyap, H. K. Bulk and Interfacial Structures of Reline Deep Eutectic Solvent: A Molecular Dynamics Study. J. Chem. Phys. 2017, 147, 194507.
2.Hammond, O. S.; Bowron, D. T.; Edler, K. J. The Effect of Water upon Deep Eutectic Solvent Nanostructure: An Unusual Transition from Ionic Mixture to Aqueous Solution. Angew. Chem., Int. Ed. 2017, 56, 9782−9785.
3.Fetisov, E. O.; Harwood, D. B.; Kuo, I.-F. W.; Warrag, S. E. E.; Kroon, M. C.; Peters, C. J.; Siepmann, J. I First-Principles Molecular Dynamics Study of a Deep Eutectic Solvent: Choline Chloride/Urea and Its Mixture with Water.J. Phys. Chem. B. 2018, 122, 1245−1254.
4.Kumari, P.; Shobhna; Kaur S. Influence of Hydration on the Structure of Reline Deep Eutectic Solvent: A Molecular Dynamics Study. ACS Omega, 2018, 3, 15246.

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