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Insights on choline chloride–based deep eutectic solvent (reline) + primary alcohol mixtures: a molecular dynamics simulation study

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Abstract

Deep eutectic solvents (DESs) emerged as green solvents for new generation technologies owing to their high chemical and thermal stability. Addition of restricted amount of organic solvents into the DESs plays a significant role in the improvement of thermodynamic and the transport properties to work as a potential solvent in process industries. In this paper, molecular dynamics (MD) simulations were performed to understand the thermophysical and transport properties of choline chloride–based DES (reline) and primary alcohol (methanol and ethanol) mixture in relation to microscopic structure. Density, radial distribution function, coordination number, average number of H-bond, diffusion coefficient and spatial distribution function was calculated in order to understand the structure and involvement of H-bond network at an atomic level. H-bond and spatial distribution function analyses revealed that the chloride ion prefers to be spatially distributed around hydroxyl group of alcohol and found to be more pronounced upon increase in alcohol concentration. As a consequence, it was observed that the H-bonds between Cl− and urea decreases overall with the loading of alcohol and effect is more pronounced beyond a concentration of 0.4. Self-diffusion values for choline, Cl− and urea were found to be increased significantly upon increase in concentration of alcohol from 0.6 to 0.8. Overall, our simulation points to the interplay and interactions between the chloride ions and the solvents in determining the structural and transport properties of choline chloride–based DES.

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Acknowledgements

The authors would like to acknowledge the Birla Institute of Technology, Ranchi, India, for providing the computational faculty. In addition, the authors wish to acknowledge the National Institute of Technology Warangal, India, for providing workstation through the RSM-P1123 grant.

Funding

The authors received financial support from Science and Engineering Research Board (SERB) through grant number EEQ/2020/000480.

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Authors and Affiliations

  1. Department of Chemical Engineering, National Institute of Technology Warangal, Warangal, Telangana, India, 506004

    Kishant Kumar

  2. Department of Chemical Engineering, Birla Institute of Technology Mesra, Ranchi, Jharkhand, India, 835215

    Anand Bharti

  3. Department of Physics, Indian Institute of Technology, Jodhpur, Rajasthan, India, 342037

    Santosh Mogurampelly

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  1. Kishant Kumar
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  2. Anand Bharti
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  3. Santosh Mogurampelly
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Contributions

Conceptualization: K. Kumar, A. Bharti and S. Mogurampelly; methodology: K. Kumar, A. Bharti and S. Mogurampelly; formal analysis and investigation: K. Kumar, A. Bharti; writing—original draft preparation: K. Kumar, A. Bharti; writing—review and editing: K. Kumar, A. Bharti and S. Mogurampelly; supervision: K. Kumar.

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Correspondence to Kishant Kumar.

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Kumar, K., Bharti, A. & Mogurampelly, S. Insights on choline chloride–based deep eutectic solvent (reline) + primary alcohol mixtures: a molecular dynamics simulation study. J Mol Model 28, 30 (2022). https://doi.org/10.1007/s00894-021-05017-3

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