Time-dependent density functional theory for the charging kinetics of electric double layer containing room-temperature ionic liquids

Lian, Cheng; Zhao, Teng; Liu, Honglai; Wu, Jianzhong

doi:10.1063/1.4968037

Cited by 45 publications

(51 citation statements)

References 63 publications

(84 reference statements)

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“…TDDFT results further show that the dispersion interaction between ions makes the surface charge a non‐monotonic function of time (Figure b). However, the dispersion interaction between the electrode and ionic liquid does not change the monotonic evolution of surface charge density . Both the ion‐ion and the electrode‐ion dispersion interactions increase the duration of the EDL charging process .…”

Section: Edl Capacitance Inside Nanoporesmentioning

confidence: 94%

“…However, the dispersion interaction between the electrode and ionic liquid does not change the monotonic evolution of surface charge density . Both the ion‐ion and the electrode‐ion dispersion interactions increase the duration of the EDL charging process . TDDFT was also used to examine ion conductance in nanochannels .…”

Section: Edl Capacitance Inside Nanoporesmentioning

confidence: 99%

“…b) Evolution of surface charge density for different strengths of dispersion forces (ε) between ions from TDDFT; inset, time to equilibrium as a function of ε; relaxation time τ D = σ 2 D –1 , where D represents ion diffusivity; for a typical ionic liquid, τ D ≈ 5 ns. Reproduced with permission . Copyright 2016, American Physical Society.…”

Section: Edl Capacitance Inside Nanoporesmentioning

confidence: 99%

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Computational Insights into Materials and Interfaces for Capacitive Energy Storage

et al. 2017

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Supercapacitors such as electric double‐layer capacitors (EDLCs) and pseudocapacitors are becoming increasingly important in the field of electrical energy storage. Theoretical study of energy storage in EDLCs focuses on solving for the electric double‐layer structure in different electrode geometries and electrolyte components, which can be achieved by molecular simulations such as classical molecular dynamics (MD), classical density functional theory (classical DFT), and Monte‐Carlo (MC) methods. In recent years, combining first‐principles and classical simulations to investigate the carbon‐based EDLCs has shed light on the importance of quantum capacitance in graphene‐like 2D systems. More recently, the development of joint density functional theory (JDFT) enables self‐consistent electronic‐structure calculation for an electrode being solvated by an electrolyte. In contrast with the large amount of theoretical and computational effort on EDLCs, theoretical understanding of pseudocapacitance is very limited. In this review, we first introduce popular modeling methods and then focus on several important aspects of EDLCs including nanoconfinement, quantum capacitance, dielectric screening, and novel 2D electrode design; we also briefly touch upon pseudocapactive mechanism in RuO2. We summarize and conclude with an outlook for the future of materials simulation and design for capacitive energy storage.

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Section: Edl Capacitance Inside Nanoporesmentioning

confidence: 94%

Section: Edl Capacitance Inside Nanoporesmentioning

confidence: 99%

Section: Edl Capacitance Inside Nanoporesmentioning

confidence: 99%

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Computational Insights into Materials and Interfaces for Capacitive Energy Storage

et al. 2017

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“…However, for systems with oppositely charged particles, where the separation distance can be well below a nanometer, or for dense suspensions such a simple picture cannot be applied. A semi-analytical solution for interaction between nonuniformly but like-charged particles at an air-water interface has been recently provided which is valid at all separations between the particles [19]. An alternate approach, which makes the problem completely analytically solvable, is to use a relatively simple yet reasonable model system by ignoring the particle curvature and treating them as flat plates due to their short separation [20,21].…”

Section: Introductionmentioning

confidence: 99%

Electrostatic interaction between dissimilar colloids at fluid interfaces

2018

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The electrostatic interaction between two nonidentical, moderately charged colloids situated in close proximity of each other at a fluid interface is studied. By resorting to a well-justified model system, this problem is analytically solved within the framework of linearized Poisson-Boltzmann density functional theory. The resulting interaction comprises a surface and a line part, both of which, as functions of the interparticle separation, show a rich behavior including monotonic as well as nonmonotonic variations. In almost all cases, these variations cannot be captured correctly by using the superposition approximation. Moreover, expressions for the surface tensions, the line tensions and the fluid-fluid interfacial tension, which are all independent of the interparticle separation, are obtained. Our results are expected to be particularly useful for emulsions stabilized by oppositely charged particles.

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“…It has been shown that in this case the linearization of the Poisson-Boltzmann (PB) theory is applicable [21]. Recent studies, directed towards the opposite limit of small inter-particle separations, have been performed within the linearized PB theory [22][23][24] or by considering a flat plate geometry [22,24,25] in order to simplify the problem. Whereas the former approximation is often violated at short separations, the latter represents the ideal situation of a contact angle of exactly 90 • and the absence of particle curvature.…”

Section: Introductionmentioning

confidence: 99%

Electrostatic interaction of particles trapped at fluid interfaces: effects of geometry and wetting properties

2018

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The electrostatic interaction between pairs of spherical or macroscopically long, parallel cylindrical colloids trapped at fluid interfaces is studied theoretically for the case of small inter-particle separations. Starting from the effective interaction between two planar walls and by using the Derjaguin approximation, we address the issue of how the electrostatic interaction between such particles is influenced by their curvatures and by the wetting contact angle at their surfaces. Regarding the influence of curvature, our findings suggest that the discrepancies between linear and nonlinear Poisson-Boltzmann theory, which have been noticed before for planar walls, also occur for spheres and macroscopically long, parallel cylinders, though their magnitude depends on the wetting contact angle. Concerning the influence of the wetting contact angle θ simple relations are obtained for equally sized particles which indicate that the inter-particle force varies significantly with θ only within an interval around 90 • . This interval depends on the Debye length of the fluids and on the size of the particles but not on their shape. For unequally sized particles, a more complicated relation is obtained for the variation of the inter-particle force with the wetting contact angle. arXiv:1808.09926v2 [cond-mat.soft]

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Time-dependent density functional theory for the charging kinetics of electric double layer containing room-temperature ionic liquids

Cited by 45 publications

References 63 publications

Computational Insights into Materials and Interfaces for Capacitive Energy Storage

Computational Insights into Materials and Interfaces for Capacitive Energy Storage

Electrostatic interaction between dissimilar colloids at fluid interfaces

Electrostatic interaction of particles trapped at fluid interfaces: effects of geometry and wetting properties

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