Molecular Dynamics Study of Ionic Liquids in Graphite Nanopores

Okada, Yasuaki; T, Ito; Minamikawa, Tadahiro; Kamisuki, Hiroyuki; Higai, Shin’ichi; Shiratsuyu, Kosuke

doi:10.5796/electrochemistry.81.808

Cited by 9 publications

(3 citation statements)

References 9 publications

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“…9 Electric double-layer supercapacitors can store electrical energy in the interface between an electrolyte and a solid electrode. [10][11][12] Especially, electro-chemical capacitors, which is an important application example of nanopores, have emerged as promising high-power energy storage devices. Double-layer charge storage of electro-chemical capacitors is a surface process, and the surface structures and properties of the porous electrode greatly influence the capacitance of the cell.…”

Section: Accepted M Manuscriptmentioning

confidence: 99%

Analysis of Potential Barrier for Ionic Transport through Si3N4 Nanopores

et al. 2021

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Potential barrier plays a key role in ionic transport through nanoporous membranes. We numerically study the contribution of the potential barrier to the ionic current through a cylindrical Si3N4 nanopore using molecular dynamics simulations. We extract the height of the potential barrier from the best fit using a simple polynomial model of the ionic current. We reveal that the surface atoms make a contribution to the potential barrier. This study provides the height of the potential barrier so that it is valuable information about the underlying mechanism of ionic transport through nanopores.

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Section: Accepted M Manuscriptmentioning

confidence: 99%

Analysis of Potential Barrier for Ionic Transport through Si3N4 Nanopores

et al. 2021

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“…8 The conductivity has been measured 9 for two different RTILs doped with lithium. Other area of interest is the behavior of imidazolium-based RTIL in the presence of nanoporous carbon or nanostructures [10][11][12] to produce electrical double layer capacitors. Simulations on chiral RTIL, 13 calculation of acoustic modes, 14 and study of structure stability of proteins dissolved in RTIL 15 have also been performed.…”

Section: Introductionmentioning

confidence: 99%

Room temperature ionic liquids: A simple model. Effect of chain length and size of intermolecular potential on critical temperature

Chapela

Guzmán

Dı́az-Herrera

et al. 2015

The Journal of Chemical Physics

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A model of a room temperature ionic liquid can be represented as an ion attached to an aliphatic chain mixed with a counter ion. The simple model used in this work is based on a short rigid tangent square well chain with an ion, represented by a hard sphere interacting with a Yukawa potential at the head of the chain, mixed with a counter ion represented as well by a hard sphere interacting with a Yukawa potential of the opposite sign. The length of the chain and the depth of the intermolecular forces are investigated in order to understand which of these factors are responsible for the lowering of the critical temperature. It is the large difference between the ionic and the dispersion potentials which explains this lowering of the critical temperature. Calculation of liquid-vapor equilibrium orthobaric curves is used to estimate the critical points of the model. Vapor pressures are used to obtain an estimate of the triple point of the different models in order to calculate the span of temperatures where they remain a liquid. Surface tensions and interfacial thicknesses are also reported.

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“…Beyond experimental studies, molecular dynamics (MD) simulations offer a powerful complementary means to explore various situations of lubricated contacts at the nanoscale and to understand the mechanisms governing the changes in the lubrication properties. Hence, several works were conducted using MD to explore some aspects of the lubrication capability of ILs confined between DLC or graphite materials. − Some investigated the structuration of ILs at the solid/liquid interface. , Pushing forward, Mendonça and co-workers characterized the friction of a nanoconfined IL between two amorphous carbon surfaces for different normal loads and speeds . Hence, a first overview of the lubrication capability of DLC–IL systems is already pictured, but some investigations on the mechanisms underlying their enhanced tribological performance are still needed in order to optimize them.…”

Section: Introductionmentioning

confidence: 99%

Orders of Magnitude Changes in the Friction of an Ionic Liquid on Carbonaceous Surfaces

et al. 2018

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The fast development of ionic liquids as new lubricants and carbon-based coatings as performant tribological surfaces calls for the characterization of their frictional and interfacial hydrodynamic behavior. Here we use molecular dynamics simulations to explore the response under shear of an ionic liquid confined between various carbon-based surfaces and an iron oxide surface for comparison. We show that extremely low fluid friction and giant hydrodynamic slippage can be obtained on graphite and to a lesser extent on diamond, but that friction on amorphous carbon surfaces is comparable to that on iron oxide. We relate these differences to the atom-scale roughness of the surfaces. In particular, although amorphous carbon surfaces are apolar, their nanometric roughness is enough to generate a fluid friction comparable to that of the extremely smooth but polar iron oxide surface. We also show that, at high shear rates, seemingly small differences in viscosity and interfacial friction can result in a significant change of the slip length. We finally discuss the consequences of the ultralow fluid friction that we observed on the macroscopic behavior of lubricated contacts.

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Molecular Dynamics Study of Ionic Liquids in Graphite Nanopores

Cited by 9 publications

References 9 publications

Analysis of Potential Barrier for Ionic Transport through Si<sub>3</sub>N<sub>4</sub> Nanopores

Analysis of Potential Barrier for Ionic Transport through Si<sub>3</sub>N<sub>4</sub> Nanopores

Room temperature ionic liquids: A simple model. Effect of chain length and size of intermolecular potential on critical temperature

Orders of Magnitude Changes in the Friction of an Ionic Liquid on Carbonaceous Surfaces

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