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Electric double layer theory for room temperature ionic liquids on charged electrodes: milestones and prospects
Current Opinion in Electrochemistry. 2022. Vol. 33. Article 100931.
Budkov Y., Kolesnikov A. L.
In this review, we shortly summarize the basic theoretical milestones achieved in the mean-field theory of room temperature ionic liquids (RTILs) on charged electrodes since the publication of Kornyshev’s seminal paper in 2007. We pay special attention to the behavior of the differential capacitance profile and the microscopic parameters of ions that can have substantial influence on it. Among them are parameters of short-range specific interactions, ionic diameters, static polarizabilities, and permanent dipole moments. We also discuss the recent ”nonlocal” mean-field theories that can describe the overscreening behavior of the local ionic concentrations, as well as the crossover from overscreening to crowding.
Budkov Y., Zavarzin S., Kolesnikov A. L., Journal of Physical Chemistry C 2021 Vol. 125 No. 38 P. 21151-21159
We formulate a general mean-field theory for a flat electric double layer in ionic liquids and electrolyte solutions with ions possessing static polarizability and a permanent dipole moment on a charged electrode. We establish a new analytical expression for electric double-layer differential capacitance, determining it as an absolute value of the ratio of the local ...
Added: September 16, 2021
Budkov Y., Kalikin N., Kolesnikov A. L., Physical Chemistry Chemical Physics 2022 Vol. 24 P. 2665-2665
Correction for ‘Electrochemistry meets polymer physics: polymerized ionic liquids on an electrified electrode’ by Yury A. Budkov et al., Phys. Chem. Chem. Phys., 2022, DOI: 10.1039/d1cp04221a. ...
Added: April 6, 2023
Budkov Y., Kalikin N., Kolesnikov A. L., Physical Chemistry Chemical Physics 2022 Vol. 24 P. 1355-1366
Polymeric ionic liquids are emerging polyelectrolyte materials for modern electrochemical applications. In this paper, we propose a self-consistent field theory of a polymeric ionic liquid on a charged conductive electrode. Taking into account the conformational entropy of rather long polymerized cations within the Lifshitz theory and electrostatic and excluded volume interactions of ionic species within ...
Added: December 26, 2021
Budkov Y., Sergeev A., Zavarzin S. et al., Journal of Physical Chemistry C 2020 Vol. 124 No. 30 P. 16308-16314
The development of advanced electrochemical devices for energy conversion and storage requires fine tuning of electrode reactions, which can be accomplished by altering the electrode/solution interface structure. Particularly, in case of an alkali-salt electrolyte the electric double layer (EDL) composition can be managed by introducing organic cations (e.g. room temperature ionic liquid cations) that may ...
Added: July 2, 2020
Budkov Y., Kolesnikov A. L., Goodwin Z. H. et al., Electrochimica Acta 2018 Vol. 284 P. 346-354
We propose and develop a classical density functional theory for the description of a minor amount of water dissolved in ionic liquid in the vicinity of an electrode. In addition to the electrostatic energy and lattice-gas mixing entropy terms, the utilised grand canonical potential contains several phenomenological terms/parameters that describe short-range interactions between ions of ...
Added: August 3, 2018
Budkov Y., Kolesnikov A. L., Journal of Statistical Mechanics: Theory and Experiment 2022 Vol. 2022 Article 053205
We propose a field-theoretical approach based on the thermodynamic perturbation theory and within it derive a grand thermodynamic potential of the inhomogeneous ionic fluid as a functional of electrostatic potential for an arbitrary reference fluid system. We obtain a modified Poisson–Boltzmann (PB) equation as the Euler–Lagrange equation for the obtained functional. Applying Noether's theorem to ...
Added: May 12, 2022
Гурина Д. Л., Odintsova E., Budkov Y., Journal of Physical Chemistry B 2024 No. 128 P. 2215-2218
We present all-atom molecular simulations to investigate the behavior of 1-ethyl-3-methylimidazolium tetrafluoroborate ([EMIM][BF4]) in negatively charged carbon nanopores of different widths (h = 5÷15 nm) and lengths (l = 4÷10 nm). The goal of our study was to determine how the disjoining pressure varies as a function of the pore width at different lengths and to understand ...
Added: March 4, 2024
Budkov Y., Kalikin N., Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 2023 Vol. 107 No. 2 Article 024503
In this paper, we present a self-consistent field theory of macroscopic forces in spatially inhomogeneous flexible chain polyelectrolyte solutions. We derive an analytical expression for a stress tensor which consists of three terms: isotropic hydrostatic stress, electrostatic (Maxwell) stress, and stress rising from conformational entropy of polymer chains—conformational stress. We apply our theory to the ...
Added: February 15, 2023
Darya Gurina, Odintsova E., Kolesnikov A. et al., Journal of Molecular Liquids 2022 Vol. 366 Article 120307
We present a study of the behavior of the room-temperature ionic liquid (1-ethyl-3-methylimidazolium tetrafluoroborate) in negatively charged carbon slit nanopores of various widths (1÷15 nm) using all-atom and coarse-grained molecular dynamics simulations. For the room temperature ionic liquids, we calculate and analyze the disjoining pressure as a function of pore width from the all-atom and ...
Added: September 17, 2022
Darya Gurina, Ekaterina Odintsova, Krestyaninov M. A. et al., Journal of Molecular Liquids 2023 Vol. 390 No. A Article 122961
The paper presents a study of the behavior of room-temperature ionic liquids with different alkyl chain lengths and anion types in slit negatively charged carbon nanopores of various widths (1÷15 nm) using all-atom molecular dynamics simulations. The structure of the confined ionic liquids is investigated using number, mass, and charge density profiles and radial distribution ...
Added: August 31, 2023
Kolesnikov A. L., Daria A. Mazur, Yury A. Budkov, EPL 2022 Vol. 140 No. 1 Article 16001
Porous carbon is well known as a good candidate for the development of electrochemical double-layer capacitors. Predominantly, many conventional carbons are microporous and often well described by the assumption of slit pore geometry. However, there is a class of carbons that is significantly different from the others, namely templated mesoporous carbons. In this work, we ...
Added: September 29, 2022
Victoria A. Vasileva,, Daria A. Mazur, Yury A. Budkov, Journal of Chemical Physics 2023 Vol. 159 No. 2 Article 024709
In this paper, we present a continuation of our research on modeling electrolyte solutions within charged pores. We make use of the model developed by Blossey et al. [Phys. Rev. E 95, 060602 (2017)], which takes into account the structural interactions between ions through a bilinear form over the gradients of local ionic concentrations in ...
Added: July 14, 2023
Budkov Y., Kalikin N., Polymer Science - Series C 2023 Vol. 65 No. 1 P. 46-52
We utilize the self-consistent field theory to explore the mechanical and electrical properties of charged surfaces immersed in polyelectrolyte solutions that could be potentially useful for electrochemical applications. Our research focuses on how the dielectric heterogeneity of the solution could affect the disjoining pressure and differential capacitance of the electric double layer. Relying on the ...
Added: August 31, 2023
Andronov M., Kuzmin A. V., Shestakov A. et al., Inorganica Chimica Acta 2022 Vol. 533 Article 120789
Series of anionic salts of fullerenes C60 and C70 with different metal tetraphenylporphyrins, MIITPP, where M = Co, Mn and Zn, and N, N, N, N‘, N‘-pentamethyldiaminoethane cations (PMDAE+) has been obtained in a crystalline form. Composition of the complexes is (PMDAE+)⋅(MIITPP)(C60−)⋅XC6H4Cl2 (M = Co, X = 1.25 (1), M = Mn, X = 0.75 (2) and M = Zn, X = 0.75 (3)) and {(PMDAE+)⋅ZnIITPP}2⋅(C70−)2⋅4C6H4Cl2 ...
Added: October 22, 2022
Panina I., Balandin S., Tsarev A. et al., International Journal of Molecular Sciences 2023 Vol. 24 No. 2 P. 1
To date, a number of lantibiotics have been shown to use lipid II — a highly conserved peptidoglycan precursor in the cytoplasmic membrane of bacteria — as their molecular target. The α-component (Lchα) of the two-component lantibiotic lichenicidin (Lchα), previously isolated from the Bacillus licheniformis VK21 strain, seems to contain two putative lipid II binding ...
Added: February 21, 2023
Olloqui-Sariego J. L., Zakharova G., Poloznikov A. et al., Electrochimica Acta 2020 Vol. 351 P. 136465
A major challenge in the design of electrochemical biodevices is to achieve fast rates of electron exchange between proteins and electrodes. In this work, we show that a significant increase in the direct electron transfer rate between a graphite electrode and Tobacco Peroxidase takes place when a surface exposed leucine, located in the vicinity of ...
Added: July 22, 2020
Konarev D., Salavat S. Khasano, Mikhailenko M. et al., European Journal of Inorganic Chemistry 2021 Vol. 2021 No. 1 P. 86-92
New methods to prepare anionic HATNA coordination complexes from iron metal or iron carbonyls yielded (CV+)2{HATNA(FeIICl2)3}2− ⋅ 3.5C6H4Cl2, where CV+ is the crystal violet cation. The FeII atoms have a high S=2 spin state and form equilateral triangles. The exchange interaction constant between high-spin FeII is J=−4.6 cm−1 indicating antiferromagnetic coupling of spins as well as a rather ...
Added: October 22, 2022
Maslov V., Теоретическая и математическая физика 2019 Т. 201 № 1 С. 65-83
We study the process of a nucleon separating from an atomic nucleus from the mathematical standpoint
using experimental values of the binding energy for the nucleus of the given substance. A nucleon becomes
a boson at the instant of separating from a fermionic nucleus. We study the further transformations of
boson and fermion states of separation in a ...
Added: November 1, 2019
Nikita S. Komarov, Vladimir M. Shevlyuga, Loginov B. et al., Journal of Physical Chemistry C 2023 Vol. 127 No. 5 P. 2266-2273
Adsorption of molecular chlorine onto the Ag(110) surface has been studied with low-temperature scanning tunneling microscopy, low-energy electron diffraction, and density functional theory calculations (DFT). At a coverage of 1/2 ML, chlorine forms a p(2 × 1) structure, which, with a further increase in coverage, transforms into a p(3 × 1) structure consisting of dimer rows. DFT ...
Added: June 27, 2023
Можчиль Р. Н., Ionov A. M., Божко С. И. et al., Поверхность. Рентгеновские, синхротронные и нейтронные исследования 2023 № 1 С. 25-30
The features of the electronic and local atomic structure of erbium metalloporphyrins Er(acac)TPPBr8 and Er(acac)TPP and precursor tetraphenylporphyrins TPP and TPPBr8 are studied by X‑ray photoelectron spectroscopy and X-ray absorption spectroscopy. Using photoelectron spectroscopy, the structural parameters of the Er4 d, N1s, C1s, O1s, and Br3d core levels and the valence band are determined. The change in the electronic ...
Added: December 24, 2023
Gurina D., Budkov Y., Kiselev M. G., Journal of Molecular Liquids 2022 Vol. 352 Article 118758
A full-atomic classical molecular dynamics simulation of polylactide nanoparticle impregnation with carbamazepine in supercritical carbon dioxide was performed. The effect of temperature (333 K, 373 K), pressure (20 MPa, 40 MPa) and ethanol addition (1.7 mol.%) on the impregnation process was studied. Based on the solvent accessible surface area values it was concluded that a pressure increase and cosolvent addition ...
Added: February 19, 2022
Zavarzin Semen V., Kolesnikov A. L., Budkov Y. et al., The European Physical Journal E - Soft Matter 2022 Vol. 45 Article 24
A model is developed for describing the transport of charged colloidal particles in an evaporating sessile droplet on the electrified metal substrate in the presence of a solvent flow. The model takes into account the electric charge of colloidal particles and small ions produced by electrolytic dissociation of the active groups on the colloidal particles ...
Added: March 15, 2022
Голосов Е. В., Алдошин С. М., Палий А. В. et al., Reviews and Advances in Chemistry 2021 Vol. 11 No. 3-4 P. 145-165
This article is a short overview of the problem of controllable magnetic spin communicationas an important ingredient of spintronics and molecular electronics. We discuss the problem of communicationof the two localized spins mediated by the mobile electron which is shared between twonon-magnetic sites coupled to the mobile spins. The model system which is assumed to ...
Added: October 10, 2022
Kalikin N., Budkov Y., Kolesnikov A. L. et al., Fluid Phase Equilibria 2021 Vol. 544-545 Article 113096
Despite the modern level of development of computational chemistry methods and technological progress, fast and accurate determination of solvation free energy remains a huge problem for physical chemists. In this paper, we describe two computational schemes that can potentially solve this problem. We consider systems of poorly soluble drug compounds in supercritical carbon dioxide. Considering that the biggest contribution ...
Added: June 1, 2021