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Probing the Effect of Side Alkyl Chain Length on the Structural and Dynamical Micro-heterogeneities in Dicationic Ionic Liquids

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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. B 2020, 124, 50, 11446-11462
    B: Liquids, Chemical and Dynamical Processes in Solution, Spectroscopy in Solution

    Probing the Effect of Side Alkyl Chain Length on the Structural and Dynamical Micro-heterogeneities in Dicationic Ionic Liquids
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    The Journal of Physical Chemistry B

    Cite this: J. Phys. Chem. B 2020, 124, 50, 11446–11462
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    https://doi.org/10.1021/acs.jpcb.0c07034
    Published December 7, 2020
    Copyright © 2020 American Chemical Society
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    Abstract

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    The molecular dynamics simulations and Voronoi tessellation analysis of two dicationic ionic liquids (DILs) including [C5(mim)2][NTf2]2 and [C5(mim)2C4][NTf2]2 have been carried out to investigate the effects of side alkyl chain length on the structural and dynamical micro-heterogeneity of these DILs. Radial distribution functions (RDFs), spatial distribution functions (SDFs), and also neighborhood analysis of ions have been calculated to determine the arrangement of the nearest neighboring ions. To better understand the hydrogen-bonding network, microstructures, inter- and intramolecular orientations of ions in the studied DILs, different kinds of combined distribution functions (CDFs) were computed and analyzed. Also, qualitative and quantitative analyses of the structural heterogeneity were explored through total/partial structure factors, heterogeneity order parameters (HOPs), and domain analysis from Voronoi tessellation. The results showed that the side alkyl chains in DILs have significant effects on their micro-organizations in such a way that [C5(mim)2C4][NTf2]2 with longer side chains has more microstructural heterogeneity than [C5(mim)2][NTf2]2 where the linkage alkyl chain is the same in both of them. Furthermore, to shed light on the dynamical heterogeneity, ion pair, ion cage, and hydrogen-bond stabilities and also the reorientation dynamics of ions have been investigated. Results demonstrated that local dynamics differences originate from local structural heterogeneity.

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    Supporting Information

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpcb.0c07034.

    • Table S1: force field parameters for ions; Table S2: the ChelpG atomic charges used for ions; Figures S1 and S2: CDFs showing intramolecular orientations of cations; Figure S3: probability distribution function of dihedral angles; Figures S4 and S5: CDFs of the dihedral angles; Figure S6: CDFs showing intermolecular orientations of cations; Figure S7: RDFs of [C5(mim)2C4][NTf2]2; Figure S8: SDFs for the studied DILs; Figure S9: RDFs of chain–chain interactions; Table S3: the most frequent polyhedron types; Table S4: the average face counts and the average maximum face orders for some selected atoms; Figure S10: MSDs and the β vs time plots; Figure S11: time correlation functions of the hydrogen bonds; and Figure S12: time correlation functions for the reorientation of ions (PDF)

    • Complete Voronoi analysis for each of the atoms in each studied DIL (XLSX)

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    Cited By

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    This article is cited by 5 publications.

    1. Mehrangiz Torkzadeh, Majid Moosavi, Shaghayegh Rezaee. Unraveling the structural and dynamic heterogeneities of hydroxyl-functionalized di-cationic ionic liquids (HFDILs): An integrated ab initio and molecular dynamics approach. Journal of Molecular Liquids 2024, 393 , 123568. https://doi.org/10.1016/j.molliq.2023.123568
    2. Shang-Hao Liu, Rui Xia. Evaluation of the thermal stability and pyrolysis mechanism of 1-ethyl-3-methylimidazolium dicyanamide and 1-Butyl-3-methylimidazolium dicyanamide by STA, DSC, TG-FTIR. Journal of Loss Prevention in the Process Industries 2023, 85 , 105153. https://doi.org/10.1016/j.jlp.2023.105153
    3. Zahra Ostadsharif Memar, Majid Moosavi. A combined QTAIM, DFT and molecular dynamics study on the nanoscale dynamical and structural organization of imidazolium-based dicationic ionic liquids. Journal of Molecular Liquids 2022, 365 , 120186. https://doi.org/10.1016/j.molliq.2022.120186
    4. Igor A. Sedov, Timur I. Magsumov. Highlighting the difference in nanostructure between domain-forming and domainless protic ionic liquids. Physical Chemistry Chemical Physics 2022, 24 (35) , 21477-21494. https://doi.org/10.1039/D2CP02925A
    5. Wen-Tao Wang, Shang-Hao Liu, Yin Wang, Chang-Fei Yu, Yang-Fan Cheng, Chi-Min Shu. Thermal stability and exothermic behaviour of imidazole ionic liquids with different anion types under oxidising and inert atmospheres. Journal of Molecular Liquids 2021, 343 , 117691. https://doi.org/10.1016/j.molliq.2021.117691
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    The Journal of Physical Chemistry B

    Cite this: J. Phys. Chem. B 2020, 124, 50, 11446–11462
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpcb.0c07034
    Published December 7, 2020
    Copyright © 2020 American Chemical Society
    Request reuse permissions

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