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Studying the Formation of Choline Chloride- and Glucose-Based Natural Deep Eutectic Solvent at the Molecular Level

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Abstract

The liquid waste is the major source of waste, which usually generated from academic laboratories and industry during the extraction, separation, chemical synthesis, and pretreatment processes. These chemical and engineering processes require more solvents. In this regard, there is a need to develop more environmentally friendly, cheaper, non-toxic solvents that are harmless to humans and the environment. In this regard, deep eutectic solvents (DES) and their derivatives so-called natural deep eutectic solvents (NADES) are a new field in the search for green alternative solvents. In our work, the formation of choline chloride-based NADESs using density functional theory (DFT) calculations, and classical all-atom molecular dynamics (MD) simulation was studied in detail using Gaussian09 and Gromacs software’s. Next, the ground state geometry optimizations were performed in the gas phase using DFT B3LYP 6–31 + G(d) level of theory. Moreover, classical all-atom MD simulations were implemented using Gromos force field. After the modeling and simulations, the DFT calculation results revealed the formation of NADESs via formation (creation) of binding between chlorine and choline, and chlorine and glucose. At the same time, the results of classical all-atom MD simulations, based on the time average of the equilibrated production run of MD simulations, stated that the nitrogen atom of choline ion and chloride ion has greater interactions, while chloride ion has also greater interaction with glucose during formation of NADES. The outcomes of both DFT and classical all-atom MD simulations are in good agreements.

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Data Availability

The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

Code Availability

DFT calculations were performed using Gaussian 09 Rev. E.01 program package. MD simulations were performed using Gromacs program package.

Abbreviations

Ch :

Choline

Cl :

Chloride

DFT :

Density functional theory

DESs:

Deep eutectic solvents

Glu :

Glucose

ILs :

Ionic liquids

MD :

Molecular dynamics

NADESs :

Natural deep eutectic solvents

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Acknowledgements

The authors acknowledge the support of Nazarbayev University and L.N. Gumilyov Eurasian National University for providing us with computational resources through the financial support of Committee of Science of the Ministry of Education and Science of the Republic of Kazakhstan via grant #AP08052504.

Funding

This work was supported by Committee of Science of the Ministry of Education and Science of the Republic of Kazakhstan via grant #AP08052504.

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Authors and Affiliations

  1. Department of Chemistry and Chemical Technology, Al-Farabi Kazakh National University, Almaty, 050000, Kazakhstan

    Zhassulan Sailau & Kainaubek Toshtay

  2. Department of Science and Innovation, Astana IT University, Nur-Sultan, 010000, Kazakhstan

    Nurlan Almas

  3. Department of Technical Physics, L.N. Gumilyov Eurasian National University, Nur-Sultan, 010000, Kazakhstan

    Anuar Aldongarov

Authors
  1. Zhassulan Sailau
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  2. Nurlan Almas
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  3. Anuar Aldongarov
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  4. Kainaubek Toshtay
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Contributions

Zhassulan Sailau: Methodology for classical all-atom molecular dynamics simulations, formal analysis, writing—original draft. Nurlan Almas: Conceptualization, formal analysis, writing—review and editing. Anuar Aldongarov: Methodology for the density functional theory calculations, formal analysis, writing—original draft. Kainaubek Toshtay: Conceptualization, formal analysis, writing—review and editing.

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Correspondence to Anuar Aldongarov.

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Highlights

• Intermolecular interactions of glucose- and choline chloride-based NADES studied in detail by DFT calculations and all-atom classical molecular dynamics simulations.

• Calculated outputs of DFT calculations and all-atom classical molecular dynamics simulations for glucose- and choline chloride-based NADES discussed.

• The molecular formation mechanism of glucose- and choline chloride-based NADES summarized.

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Sailau, Z., Almas, N., Aldongarov, A. et al. Studying the Formation of Choline Chloride- and Glucose-Based Natural Deep Eutectic Solvent at the Molecular Level. J Mol Model 28, 235 (2022). https://doi.org/10.1007/s00894-022-05220-w

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