caa a22 4500 605511551 CHVBK 20210128100651.0 cr unu---uuuuu 210128e20150701xx s 000 0 eng 10.1007/s00894-015-2703-4 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2703-4 Specific distributions of anions and cations of an ionic liquid through confinement between graphene sheets [Elektronische Daten] [Mahtab Alibalazadeh, Masumeh Foroutan] 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 308K. 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 = 16Å. Also, there was a minimum overlap between the density profiles of the cations and anions at H = 16Å. 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 = 16Å. Orientation functions revealed that most of the cations oriented parallel to the graphene sheets. Graphical Abstract Ionic liquid [emim][BF4] confined between two graphene sheets of 10Å interwall distances at T = 278K. Red, yellow, blue, and cyan spheres correspond to boron, fluorine, nitrogen, and carbon atoms, respectively. Springer-Verlag Berlin Heidelberg, 2015 Confined nationallicence Graphene nationallicence Ionic liquid nationallicence Molecular dynamics simulation nationallicence Alibalazadeh Mahtab Department of Physical Chemistry, School of Chemistry, College of Science, University of Tehran, Tehran, Iran aut Foroutan Masumeh Department of Physical Chemistry, School of Chemistry, College of Science, University of Tehran, Tehran, Iran aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/7(2015-07-01), 1-10 1610-2940 21:7<1 2015 21 894 https://doi.org/10.1007/s00894-015-2703-4 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2703-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Alibalazadeh Mahtab Department of Physical Chemistry, School of Chemistry, College of Science, University of Tehran, Tehran, Iran aut NATIONALLICENCE 700 1- Foroutan Masumeh Department of Physical Chemistry, School of Chemistry, College of Science, University of Tehran, Tehran, Iran aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/7(2015-07-01), 1-10 1610-2940 21:7<1 2015 21 894