Molecular Dynamic Simulations of Ionic Liquids at Graphite Surface

Shu, Wang; Shu, Li; Cao, Zhen; Yan, Tianying

doi:10.1021/jp902225n

Cited by 165 publications

(195 citation statements)

References 52 publications

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“…7). These behaviors have been seen in many other simulation studies [42,[53][54][55]. A striking feature from these profiles was similar distribution of the anion and the tail group of the cation.…”

Section: Number Density Profiles Of the Cation And Anionsupporting

confidence: 80%

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

Alibalazadeh

Foroutan

2015

J Mol Model

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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.

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Section: Number Density Profiles Of the Cation And Anionsupporting

confidence: 80%

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

Alibalazadeh

Foroutan

2015

J Mol Model

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“…51 Theoretical studies confirmed the existence of spatial heterogeneities at the interface due to the formation of polar and non-polar domains of the IL-molecules, as well as the existence of highly compressible alternating multilayers. 52,53,54,55,56 At very high negative potentials we could not find ordered superstructures such as those exist on Au(100) in BMIPF6, where ordered double-row structures of the cations could be observed (Fig. 9.…”

Section: In-situ Stmmentioning

confidence: 74%

The interface between HOPG and 1-butyl-3-methyl-imidazolium hexafluorophosphate

Müller

Németh

Vesztergom

et al. 2016

Phys. Chem. Chem. Phys.

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The interface between highly oriented pyrolytic graphite (HOPG) and 1-butyl-3-metyl-imidazolium hexafluorophosphate (BMIPF6) has been studied using cyclic voltammetry, electrochemical impedance spectroscopy, immersion charge measurements and in-situ scanning tunneling microscopy (insitu STM). The results are compared with those obtained with Au(100) in BMIPF6 (Phys.Chem.Chem.Phys., 2011, 13, 11627). The main result is that the high frequency capacitance spectra on the two systems are similar to each other, however at low frequencies some slow interfacial processes cause the appearance of a second capacitance arc on Au(100), which is absent for HOPG. The slow processes are attributed to the rearrangement of the Au surface structure and to the formation of ionic liquid adlayers -these are visualized by in-situ STM.

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“…Theories describing the electrical double layer for ionic liquid electrolytes have been proposed including over-screening and crowding; however, a full molecular level description of the double-layer is still required [3]. Ionic liquids form alternating layers of anions and cations extending several nm from the interface, akin to the smectic phase of liquid crystals (LC), as evidenced in numerous experimental and computational studies [4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22]. It is crucial to have a full molecular scale picture of the electrical double layer for advances to be made in the numerous areas of application for ionic liquids including energy storage, catalysis, lubrication and many others [23].…”

Section: Introductionmentioning

confidence: 99%

Topological defects in electric double layers of ionic liquids at carbon interfaces

et al. 2015

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The structure and properties of the electrical double layer in ionic liquids is of interest in a wide range of areas including energy storage, catalysis, lubrication, and many more. Theories describing the electrical double layer for ionic liquids have been proposed; however, a full molecular level description of the double layer is lacking. To date, studies have been predominantly focused on ion distributions normal to the surface; however, the 3D nature of the electrical double layer in ionic liquids requires a full picture of the double layer structure not only normal to the surface, but also in plane. Here we utilize 3D force mapping to probe the in plane structure of an ionic liquid at a graphite interface and report the direct observation of the structure and properties of topological defects. The observation of ion layering at structural defects such as step-edges, reinforced by molecular dynamics simulations, defines the spatial resolution of the method. Observation of defects allows for the establishment of the universality of ionic liquid behavior vs. separation from the carbon surface and to map internal defect structure. These studies offer a universal pathway for probing the internal structure of topological defects in soft condensed matter on the nanometer level in three dimensions.Please cite this article as: J.M. Black, et al., Topological defects in electric double layers of ionic liquids at carbon interfaces, Nano Energy (2015), http://dx.

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Molecular Dynamic Simulations of Ionic Liquids at Graphite Surface

Cited by 165 publications

References 52 publications

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

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

The interface between HOPG and 1-butyl-3-methyl-imidazolium hexafluorophosphate

Topological defects in electric double layers of ionic liquids at carbon interfaces

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