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Specific distributions of anions and cations of an ionic liquid through confinement between graphene sheets

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Abstract

This work was aimed to investigate the behavior, morphology, structure, and dynamical properties of pure ionic liquid (IL) 1-ethyl-3-methylimidazolium tetrafluoroborate ([emim][BF4]) confined between two parallel and flat graphene sheets at different interwall distances, H. Thus, molecular dynamic (MD) simulations were performed for different interwall distances including (10, 14, 16, 20, 23, and 28) Å at seven temperatures from 278 to 308 K. These results showed that the distribution and orientation of cations and anions on the graphene sheets depended on H. At the shortest H, a dense monolayer of the anions and cations was formed between two graphene sheets. The number of these layers increased as H increased. The potential energy diagram as a function of H demonstrated a minimum potential energy at H = 16 Å. Also, there was a minimum overlap between the density profiles of the cations and anions at H = 16 Å. Diffusion coefficients of the cations and anions increased as temperature and H increased. Moreover, slope of the plot of the diffusion coefficients of the cations and anions versus H significantly changed at H = 16 Å. Orientation functions revealed that most of the cations oriented parallel to the graphene sheets.

Ionic liquid [emim][BF4] confined between two graphene sheets of 10 Å interwall distances at T = 278 K. Red, yellow, blue, and cyan spheres correspond to boron, fluorine, nitrogen, and carbon atoms, respectively.

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Authors and Affiliations

  1. Department of Physical Chemistry, School of Chemistry, College of Science, University of Tehran, Tehran, Iran

    Mahtab Alibalazadeh & Masumeh Foroutan

Authors
  1. Mahtab Alibalazadeh
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  2. Masumeh Foroutan
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Correspondence to Masumeh Foroutan.

Electronic supplementary material

Additional information, including RDFs between anion and anion (B–B), RDFs of the cation (CP atom) around the anion (B atom), RDFs of the graphene and the B atom of the anion, PMFs of B–B, B–CP, and B–CT3, the number density profiles of the anion and cation along the distance between the two graphene, and D0 values for both anion and cation as a function of H. This material is available free of charge via the internet at http://pubs.acs.org

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Alibalazadeh, M., Foroutan, M. Specific distributions of anions and cations of an ionic liquid through confinement between graphene sheets. J Mol Model 21, 168 (2015). https://doi.org/10.1007/s00894-015-2703-4

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  • DOI: https://doi.org/10.1007/s00894-015-2703-4

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