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Two-component Electrolyte Solutions with Dipolar Cations on a Charged Electrode: Theory and Computer Simulations
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 possess polar fragments. To explore this approach, we develop a theoretical model predicting the efficient replacement of simple (alkali) cations with dipolar (organic) ones within the EDL. For the typical values of the molecular dipole moment ($2-4~D$) the effect manifests itself at the surface charge densities higher than 30 $\mu C/cm^2$. We show that the predicted behavior of the system is in qualitative agreement with the molecular dynamics simulation results.
Novikov A., New Journal of Chemistry 2026 Vol. - No. - Article 0
Rational design of gold-based nanocarriers for neurotherapeutics requires atomic-scale understanding of drug-material interactions. Density functional theory calculations were performed to investigate levodopa (L-DOPA) adsorption on small gold clusters (Au2–Au4) with cationic, neutral, and anionic charges, with additional validation on a larger Au10 cluster using multiple low-energy isomers. Binding free energies (ΔGbind), charge transfer, and electronic descriptors ...
Added: June 3, 2026
Nozdrinova E., Pochinka O., Shmukler V., Математический сборник 2026 Т. 217 № 6 С. 71–89
Гомеоморфизмы топологических пространств называются эквивалентными по надстройке, если надстройки над ними топологически эквивалентны. В частности, топологически сопряженные гомеоморфизмы эквивалентны по надстройке. Известно, что для гомологически неприводимых гомеоморфизмов их топологическая сопряженность является необходимым и достаточным условием их эквивалентности по надстройке. Тогда как инварианты топологической сопряженности гомологически приводимых гомеоморфизмов во многих случаях являются избыточными для эквивалентности по ...
Added: June 3, 2026
Kornbleuth M., Opher M., Drake J. F. et al., Astrophysical Journal 2026 Vol. 1004 No. 1 P. 1–18
The shape of the heliosphere, regarded as comet-like since the 1960s, has recently been the subject of intense debate in the last decade. There is disagreement as to whether the heliospheric tail extends to ∼10,000 au in a comet-like shape or if it is short (∼400 au) with a split. Energetic neutral atom (ENA) maps from ...
Added: June 3, 2026
Карцев А. И., Nishant T., Saswata G. et al., Journal of Materials Chemistry C 2026 Article -
Overheating remains a critical limitation in high-performance electronic and computing systems,
necessitating the development of efficient thermal management fluids. In this work, a magnetically
responsive hybrid ferrofluid was developed by incorporating two-dimensional hexagonal boron nitride
(2D-hBN) nanosheets into a Mn–Zn–ferrite-based ferrofluid. The hybrid system retains magnetic
responsiveness while leveraging the high in-plane thermal conductivity and chemical stability of 2D-hBN
nanosheets. ...
Added: June 2, 2026
Fortuna A. S., A.I. Kartsev, Gorshenkov M. V. et al., Journal of Alloys and Compounds 2026 Vol. 1070 Article 188711
The τ-phase in Mn-Al-Ga alloys is a promising candidate for rare-earth-free permanent magnets. This study re-veals that the τ(γ₂)-phase in rapidly quenched Mn55Al36Ga9 ribbons contains a high density of dislocations, which
form antiphase boundaries (APBs). Using transmission electron microscopy and density functional theory, we
demonstrate that Mn atoms at these APBs couple antiferromagnetically. This antiferromagnetic interaction is
identified ...
Added: June 2, 2026
Das A., Saikia J., Maji N. et al., ChemNanoMat 2026 Vol. 12 No. 5 Article e202500733
Developing efficient photoactive materials from bio-derived resources is vital yet challenging for achieving effective water splitting performance. In this work, nano carbon dots (CDs) of zero-dimensional (0D) were synthesized from papaya peel through a simple and eco-friendly process and subsequently anchored onto the two-dimensional (2D) layered structure of graphitic carbon nitride (g-C3N4, GCN) at various ...
Added: June 2, 2026
Wary R. R., Mahato B., Sharma N. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 17 P. 5099–5107
Development of heterojunction materials is an efficient approach for enhancing photocatalytic and photoelectrochemical processes. We develop a ZnO/CuO heterojunction via Cu doping into a ZnO matrix. Structural characterization confirmed that Cu was effectively incorporated into ZnO without any structural changes. The improved optical properties and reduced charge carrier recombination of the doped samples were confirmed ...
Added: June 2, 2026
Gnetov F., Konakov V., Успехи математических наук 2026 Т. 81 № 3 (489) С. 161–162
Пусть M обозначает симметрическое пространство некомпактного типа ранга 1. Опираясь на фундаментальную работу [1], в [2] было показано, что плотность соответствующим образом нормированной суммы независимых Hn-значных случайных величин, определенная через сложение Мёбиуса в модели шара Пуанкаре, сходится к фундаментальному решению соответствующего уравнения теплопроводности. Пределом являлся нормальный закон на Hn, соответствующий ядру теплопроводности, определяемому оператором Лапласа–Бельтрами. ...
Added: June 2, 2026
Dikhtievskaya K., Argunov E., Карцев А. И. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 17 P. 4999–5004
In this study we revealed the effect of scandium doping on the electronic and superconducting properties of the MgB2 compound. Calculations demonstrate that Sc substitutes for Mg atoms, acting as an electron donor. Mg substitution diminishes the density of states in the σ-band and attenuates the electron–phonon coupling, thereby elucidating the reduction in critical temperature. Simultaneously, ...
Added: June 2, 2026
Duran E. ., Pulgar A., Izquierdo R. et al., Physica Status Solidi (A) Applications and Materials 2026 Vol. 223 No. 7 Article e202500942
Ceramic superconductors exhibit remarkable properties, including zero electrical resistance and potent magnetic behavior, operating at temperatures as high as the boiling points of liquid nitrogen (77 K) and liquid hydrogen (20 K). These characteristics position them as key enablers for sustainable technologies spanning electric propulsion, lossless energy transmission, advanced medical imaging, and quantum computation. This review presents ...
Added: June 1, 2026
Ostovari Moghaddam A., Mehrabi-Kalajahi S., Hossein Vasigh S. A. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 13 P. 3978–3985
Water electrolysis is a key technology for sustainable energy conversion and hydrogen generation. Recently, high-entropy oxides (HEOs) have emerged as promising materials because they allow tuning of structural, electronic, and catalytic properties in multifunctional systems. Here, we report the synthesis of a multicomponent La(FeCoCuTiNiMnMgSnZn)O3 perovskite, and its hybridization with reduced graphene oxide (rGO) to form a ...
Added: June 1, 2026
Borisov V., Danilov V., Электросвязь 2025 № 12 С. 73–84
Представлены результаты математического моделирования процесса полевой эмиссии из катода малых размеров – одного из основных физических процессов, обеспечивающих работы многих электронных устройств, в частности FED-дисплеев (устройства, работающие на принципе полевой эмиссии), кантилеверов и т.д. Дается краткий обзор текущих результатов в области исследования, обосновывается актуальность задачи, приводятся примеры наиболее вероятного использования результатов решения задачи. Обсуждаются физические ...
Added: May 29, 2026
Doronin S., Yury A. Budkov, Current Opinion in Electrochemistry 2026 Vol. 57 Article 101853
The electric double layer (EDL) governs charge distribution at electrode–electrolyte interfaces, controlling reaction kinetics and energy storage performance. This mini review surveys the evolution of EDL theory—from the classical Gouy-Chapman-Stern framework to modern coupled quantum-continuum schemes that integrate electronic structure with statistical mechanics. We show how modified Poisson–Boltzmann (mPB) formu-lations incorporating finite ion size, dielectric ...
Added: April 19, 2026
Yury A. Budkov, Nikolai N. Kalikin, Physical Chemistry Chemical Physics 2026 Vol. 28 No. 11 P. 6756–6768
This study presents a novel approach to addressing the limitations in understanding the behavior of charged particles in solutions. The approach is based on the development of the Self-Consistent Debye–Hückel–Onsager (SCDHO) theory, which integrates the effects of non-local charge distributions using a Slater-type charge form factor model. This results in a modified Coulomb potential at ...
Added: February 27, 2026
Daria A. Mazur, Petr E. Brandyshev, Doronin S. et al., Electrochimica Acta 2026 Vol. 545 Article 147660
Recent advances in theoretical modelling of the electric double layer (EDL) have significantly improved the
accuracy of key parameters such as differential capacitance and ion profiles, paving the way for molecularlevel
descriptions of electrochemical interfaces. Despite these developments, existing models often lack a
unified physical framework, limiting their ability to capture complex interfacial phenomena such as ion
adsorption and ...
Added: November 11, 2025
Nesterova I., Kondratyuk N., Budkov Y. et al., Advances in Colloid and Interface Science 2025 Vol. 346 Article 103623
Room temperature ionic liquids show great promise as electrolytes in various technological applications, such as energy storage or electrotunable lubrication. These applications are particularly intriguing due to the specific behavior of ionic liquids in nanoconfinement. While previous research has been focused on optimizing the required characteristics through the selection of electrolyte properties, the contribution of ...
Added: September 2, 2025
Victoria A. Vasileva, Daria A. Mazur, Petr E. Brandyshev et al., Journal of Chemical Physics 2025 Vol. 163 No. 3 Article 034709
This study employs modified Poisson–Boltzmann theory to systematically investigate the influence of zwitterionic osmolyte additives to an electrolyte solution on disjoining pressure and electric differential capacitance within charged, slit-like nanopores with conductive walls. We demonstrate that increasing concentrations of zwitterionic osmolytes synergistically enhance both disjoining pressure and differential capacitance, highlighting their dual role in the ...
Added: July 16, 2025
Yury A. Budkov, Petr E. Brandyshev, Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 2025 Vol. 111 No. 4 Article 044130
In this paper, we use the formalism of finite-temperature quantum field theory to investigate the Casimir force between flat, ideally conductive surfaces containing confined, but mobile ions. We demonstrate that, in the Gaussian approximation, the ionic fluctuations contribute separately from the electromagnetic fluctuations that are responsible for the standard Casimir effect. This is in line ...
Added: April 21, 2025
Yury A. Budkov, Nikolai N. Kalikin, Petr E. Brandyshev, Journal of Statistical Mechanics: Theory and Experiment 2024 Vol. 2024 No. 12 Article 123201
This extended article presents a thermomechanical approach for calculating the stress tensor from the thermodynamic potential of inhomogeneous fluids and some applications to ionic fluids. The technique, based on the invariance of the fluid's thermodynamic potential with respect to spatial transformations of translation and rotation, offers an alternative to the general covariant approach developed by ...
Added: December 15, 2024
Kalikin N. N., Budkov Y., Journal of Chemical Physics 2024 Vol. 161 No. 17 Article 174502
This paper presents a mean field theory of electrolyte solutions, extending the classical Debye–Hückel–Onsager theory to provide a detailed description of the electrical conductivity in strong electrolyte solutions. The theory systematically incorporates the effects of ion specificity, such as steric interactions, hydration of ions, and their spatial charge distributions, into the mean-field framework. This allows ...
Added: November 1, 2024
Yury A. Budkov, Kalikin N., Springer, 2024.
This book presents statistical physics methods based on self-consistent field theory for describing the thermodynamic properties of ion-molecular systems, including electrolyte solutions, ionic liquids, polymeric ionic liquids, and metal-organic complexes. The methods are applicable in both the bulk and at interfaces, taking into account the molecular structure of these systems. The book also provides a ...
Added: October 1, 2024
Mazur D., Petr E. Brandyshev, Doronin S. V. et al., ChemPhysChem 2024 Vol. 25 No. 23 Article e20240065050
We present a comprehensive mean-field model that takes into account the key components of modern electrical double layer theory at the interface between an electrode and an electrolyte solution. The model considers short-range specific interactions between different species, including electrode-ion repulsion, the hydration of ions, dielectric saturation of solvent (water), and excluded volume (steric) interactions ...
Added: August 26, 2024