3D structure of the electric double layer of ionic liquid–alcohol mixtures at the electrochemical interface

Otero-Mato, José M.; Montes‐Campos, Hadrián; Cabeza, O.; Diddens, Diddo; Ciach, A.; Gallego, L. J.; Varela, Luis M.

doi:10.1039/c8cp05632c

Cited by 23 publications

(9 citation statements)

References 62 publications

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“…In this case, Eq. ( 56) fits very well simulation results already for z > 2π/α 1 , too [51]. The values of the parameters in (56), however, agree with simulations performed in Ref [44].…”

Section: A the Volume-fraction Profile In The Generic Modelsupporting

confidence: 85%

Mesoscopic theory for systems with competing interactions near a confining wall

Ciach

2019

Phys. Rev. E

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Mesoscopic theory for self-assembling systems near a planar confining surface is developed. Euler-Lagrange (EL) equations and the boundary conditions (BC) for the local volume fraction and the correlation function are derived from the DFT expression for the grand thermodynamic potential.Various levels of approximation can be considered for the obtained equations. The lowest-order nontrivial approximation (GM) resembles the Landau-Brazovskii type theory for a semiinfinite system. Unlike in the original phenomenological theory, however, all coefficients in our equations and BC are expressed in terms of the interaction potential and the thermodynamic state. Analytical solutions of the linearized equations in GM are presented and discussed on a general level and for a particular example of the double-Yukawa potential. We show exponentially damped oscillations of the volume fraction and the correlation function in the direction perpendicular to the confining surface. The correlations show oscillatory decay in directions parallel to this surface too, with the decay length increasing significantly when the system boundary is approached. The framework of our theory allows for a systematic improvement of the accuracy of the results.

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“…In this case, Eq. ( 56) fits very well simulation results already for z > 2π/α 1 , too [51]. The values of the parameters in (56), however, agree with simulations performed in Ref [44].…”

Section: A the Volume-fraction Profile In The Generic Modelsupporting

confidence: 85%

Mesoscopic theory for systems with competing interactions near a confining wall

Ciach

2019

Phys. Rev. E

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“…Atomistic simulations of IL-alcohol mixtures show exponentially damped charge oscillation in the direction perpendicular to the electrode that follows very well the formula

already for

[ 101 ]. The simulations were performed for pure 1-butyl-3-methylimi-dazolium tetrafluoroborate ([BMIM][BF4]) as well as for [BMIM][BF4] with water or amphiphilic solvents such as methanol and ethanol.…”

Section: Ionic Liquidssupporting

confidence: 82%

“…ILs have become promising candidates for many applications in energy storage devices such as dye-sensitized solar cells, supercapacitors, and fuel cells, mainly when confined to pores of nanoscopic or mesoscopic dimensions [ 115 , 123 , 124 , 125 ]. The understanding of the structure of the ions on electrode surfaces as well as the properties of the electrical double layers (EDLs) displayed by the interactions between ions and polarized electrodes are of paramount importance and have been the subject of many theoretical [ 101 , 103 , 104 ] and experimental works [ 126 ].…”

Section: Ionic Liquidsmentioning

confidence: 99%

Phase Transitions and Electrochemical Properties of Ionic Liquids and Ionic Liquid—Solvent Mixtures

Cruz

Ciach

2021

Molecules

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Recent advances in studies of ionic liquids (IL) and ionic liquid–solvent mixtures are reviewed. Selected experimental, simulation, and theoretical results for electrochemical, thermodynamical, and structural properties of IL and IL-solvent mixtures are described. Special attention is paid to phenomena that are not predicted by the classical theories of the electrical double layer or disagree strongly with these theories. We focus on structural properties, especially on distribution of ions near electrodes, on electrical double layer capacitance, on effects of confinement, including decay length of a dissjoining pressure between confinig plates, and on demixing phase transition. In particular, effects of the demixing phase transition on electrochemical properties of ionic liquid–solvent mixtures for different degrees of confinement are presented.

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“…It can be obtained from the pole analysis ofG(k), by taking into account the pair of poles iα 0 ± α 1 with the smallest imaginary part. However, simulations show that equation (1.1) very well describes the correlation function for the volume fraction or for the charge density in the SALR or IL systems already for r larger than one period of the damped oscillations [12,28]. Much less attention was paid to inhomogeneous mixtures.…”

Section: Introductionmentioning

confidence: 99%

Effects of fluctuations on correlation functions in inhomogeneous mixtures

Ciach¹,

Patsahan²,

Meyra³

2020

Condens. Matter Phys.

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Approximate expressions for correlation functions in binary inhomogeneous mixtures are derived in a framework of the mesoscopic theory [Ciach A., Mol. Phys., 2011, 109, 1101. Fluctuation contribution is taken into account in a Brazovskii-type approximation. Explicit results are obtained for two model systems. In the two models, the diameters of the hard cores of particles are equal, and the interactions favour a periodic arrangement of alternating species A and B. However, the optimal distance between the species A and B is much different in the two models. Theoretical results for different temperature and volume fractions of the two components are compared with the results of Monte Carlo simulations, and the structure is illustrated by simulation snapshots. Despite different interaction potentials and different length scale of the local ordering, properties of the correlation functions in the two models are very similar.

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3D structure of the electric double layer of ionic liquid–alcohol mixtures at the electrochemical interface

Abstract: We report the first MD simulations of the 3D structure of the electric double layer of ionic liquid–alcohol mixtures.

Cited by 23 publications

References 62 publications

Mesoscopic theory for systems with competing interactions near a confining wall

Mesoscopic theory for systems with competing interactions near a confining wall

Phase Transitions and Electrochemical Properties of Ionic Liquids and Ionic Liquid—Solvent Mixtures

Effects of fluctuations on correlation functions in inhomogeneous mixtures

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