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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.
Zaikin A., Kalenkov M. S., Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 Article 214502
We propose a microscopic scheme that allows to describe ac Josephson effect in superconducting junctions
in terms of dissipative quantum dynamics of subgap Andreev bound states. This approach is particularly useful
for highly transparent junctions at subgap bias voltages in which case a nontrivial combination of Landau-Zener
tunneling between Andreev levels and their instability due to quasiparticle escape ...
Added: October 18, 2026
Zaikin A., Kalenkov M. S., Physical Review Letters 2026 Vol. 137 Article 076004
With the aid of a microscopic theory we derive an effective Hamiltonian that controls quantum dynamics
of Andreev states in superconducting nanojunctions out of equilibrium. Resolving the corresponding
Schrödinger-like equation we obtain the “wave functions” for Andreev levels and evaluate electric current
across the junction in the presence of an external voltage bias.We demonstrate that quantum interference of
Andreev ...
Added: October 18, 2026
Naumov A., Рубцов А. С., Samsonov S. et al., Успехи математических наук 2026 Т. 81 № 4 (490) С. 161–162
Краткое сообщение рассматривает Моментные оценки для стохастической аппроксимации ...
Added: October 17, 2026
Roman Avdeev, Yulia Zaitseva, Mediterranean Journal of Mathematics 2026 Vol. 23 No. 7 Article 224
We provide an infinite series of commutative finite-dimensional Gorenstein local algebras A_n for n ≥ 2. We give an elementary proof that the maximal ideal of every algebra A_n possesses a one-dimensional subspace that is different from the socle and invariant under the automorphism group of A_n. The latter implies that the algebras A_n fail ...
Added: October 17, 2026
Gordin V. A., Efremenko D., Boundary-Layer Meteorology 2026 Vol. 192 No. 51
An inverse problem of reconstructing the turbulent exchange tensor from large archives of observed wind profiles within the Åkerblom–Ekman (A-E) model framework is investigated using high-vertical-resolution radiosonde observations. The reconstructed tensor provides improved agreement between modeled and observed wind profiles compared to classical formulations based on real turbulent exchange coefficient. Instead of the classical A-E ...
Added: October 16, 2026
Kuznetsov A. P., Sedova Y. V., Stankevich N., Chaos, Solitons and Fractals 2026 Vol. 213 No. 12 Article 119309
We analyze the interaction of a quasi-periodic subsystem, in which two-, three-, and four- frequency quasi-periodic oscillations are possible, with a chaotic subsystem. A discrete version is obtained via the Euler scheme from the corresponding flow model. The dynamics of individual subsystems are discussed, including quasi-periodic bifurcations of invariant tori and the occur rence of ...
Added: October 16, 2026
Aleksei Samarin, Nazarenko A., Nazarenko D. et al., Machine Learning and Knowledge Extraction 2026 Vol. 8 No. 10 Article 330
Automated microscopic image analysis is essential for quantitative microbiology, yet manual acquisition and generic recognition models struggle with morphological variability and scene artifacts. We address both ends of this pipeline. First, we present a low-cost, open-source acquisition system, based on an Arduino UNO R3 microcontroller and NEMA 17 stepper motors, that automates focusing, magnification, and ...
Added: October 14, 2026
Тукачев Н. В., Bataev V., Abramenkov A. et al., Computational and Theoretical Chemistry 2016 No. 1080 P. 23–32
Electronic state calculations, such as equilibrium geometry parameters, harmonic vibrational frequencies and potential barriers to conformational transitions (as well as conformer energy differences in excited states), using ab initio methods, such as MP2, CCSD(T), CASSCF, CASPT2 and MRCI, were carried out on the formamide molecule in the ground (S0) and the lowest excited singlet (S1) ...
Added: October 14, 2026
Тукачев Н. В., Bataev V. А., Godunov I. А., Journal of Quantitative Spectroscopy and Radiative Transfer 2016 Vol. 177 P. 291–300
For conformers of the N-methylformamide (HCONHCH3) molecule, calculations of equilibrium geometry parameters, harmonic vibration frequencies, energy differences and potential barriers to conformational transitions were performed in the ground (S0) and lowest excited singlet (S1) and triplet (T1) electronic states. In the S0 state, the molecule exists in trans and cis stable conformations (having Cs symmetry). ...
Added: October 14, 2026
Тукачев Н. В., Bataev V. А., Godunov I. А., Journal of Quantitative Spectroscopy and Radiative Transfer 2017 Vol. 192 P. 30–41
For acetamide molecule (CH3CONH2) in the ground (S0) and lowest excited singlet (S1) and triplet (T1) electronic states calculations of equilibrium geometry parameters, harmonic vibrational frequencies and barriers to conformational transitions (also conformer energy differences in excited states) using following ab initio methods: MP2, CCSD(T), CASSCF, CASPT2 and MRCI were performed. One-, two- and three-dimensional ...
Added: October 14, 2026
Тукачев Н. В., Bataev V. A., Godunov I. A., Computational and Theoretical Chemistry 2017 Vol. 1113 P. 82–93
Equilibrium geometry parameters, harmonic vibrational frequencies and barriers to conformational transitions and conformer energy differences for N-methylacetamide (CH3CONHCH3) molecule in S0, S1 and T1 electronic states were calculated in MP2 (S0) and CASPT2 (S1, T1) levels of theory. It is known that there are two planar (or effectively planar) conformers of N-methylacetamide in the ground ...
Added: October 14, 2026
Тукачев Н. В., Maslennikov D., Sosorev A. et al., The Journal of Physical Chemistry Letters 2019 Vol. 10 No. 12 P. 3232–3239
Conformational space of polyphenylenevinylene oligomers is systematically investigated computationally at energies relevant for room temperature dynamics in a solvent and in a solid state. Our calculations show that optimal oligomer structures are essentially planar. However, lack of a deep minimum at the planar geometry allows for large molecular deformations even at very low temperatures. At ...
Added: October 14, 2026
Тукачев Н. В., Akkuratov A., Kuznetsov I. et al., Synthetic Metals 2020 Vol. 259 Article 116231
Four new conjugated polymers based on benzodithiophene, thiophene and 2,1,3-benzothiadiazole or 5,6-difluoro-2,1,3-benzothiadiazole were synthesized and investigated as absorber materials for organic photovoltaics. The effect of (bi)thiophene π-spacers and fluorine substitution on the physicochemical and optoelectronic properties of the polymers was revealed and correlations were drawn with their electrical characteristics in organic solar cells. In particular, ...
Added: October 14, 2026
Тукачев Н. В., Nuraliev M., Parashchuk O. et al., Journal of Chemical Physics 2020 Vol. 153 No. 17 Article 174303
Electron–phonon interaction strongly affects and often limits charge transport in organic semiconductors (OSs). However, approaches to its experimental probing are still in their infancy. In this study, we probe the local electron–phonon interaction (quantified by the charge-transfer reorganization energy) in small-molecule OSs by means of Raman spectroscopy. Applying density functional theory calculations to four series ...
Added: October 14, 2026
Тукачев Н. В., Akkuratov A., Nikitenko S. et al., Solar Energy 2020 Vol. 198 P. 605–611
One of the major challenges in the field of organic photovoltaics is associated with high-throughput manufacturing of efficient and stable organic solar cells. Practical realization of technologies for production of large-area organic solar cells requires the development of novel materials with a defined combination of properties ensuring sufficient reliability and scalability of the process in ...
Added: October 14, 2026
Тукачев Н. В., Klimovich I., Prudnov F. et al., Dyes and Pigments 2021 Vol. 185 Article 108899
A series of ten conjugated polymers incorporating in their molecular frameworks extended DADAD building blocks with thiophene donor (D) and either benzotriazole, benzoxadiazole, benzothiadiazole, difluorobenzothiadiazole or quinoxaline acceptor (A) units were synthesized and characterized. The optoelectronic properties of new polymers were computed and experimentally investigated revealing a good relationship, which can guide further rational design ...
Added: October 14, 2026
Makarov D. M., Kalikin N., Fashchevsky K. A. et al., Electrochimica Acta 2026 Vol. 579 Article 150159
Machine learning (ML) has become a powerful tool for accelerating the development of carbon-based supercapacitors;
however, most published models assume that a single predictive framework can describe both conventional
porous carbons and hybrid carbon electrodes. Here, we test this assumption using a comprehensive
benchmark dataset and an extended literature-curated dataset enriched with synthesis- and electrolyte-related
descriptors. Three ML algorithms ...
Added: October 13, 2026
Yury A. Budkov, Journal of Chemical Physics 2026 Vol. 165 No. 12 Article 124105
Exact theories of electrolyte structure must satisfy the nonlocal constraints imposed by electrostatic screening, yet these constraints are most commonly formulated only for homogeneous bulk systems and at the level of two-point correlations. Here, we develop a unified field-theoretic framework that extends them to general inhomogeneous ionic fluids and nonlinear charge correlations. Using a standard ...
Added: September 22, 2026
Budkov Y., Journal of Chemical Physics 2026 Vol. 165 No. 9 Article 094902
We derive the stress tensor of a flexible polymer solution within the Gaussian-chain self-consistent field theory (SCFT) without invoking the ground-state dominance (GSD) approximation. Starting from a covariant formulation of the single-chain partition function in a background metric, we obtain the symmetric stress tensor expressed through the full Edwards propagators. The result contains the local ...
Added: September 2, 2026
Mazur D., Petr E. Brandyshev, Doronin S. et al., Electrochimica Acta 2026 Vol. 577 Article 149729
The electric double layer (EDL) at a single-crystal metal surface is controlled not only by the electrolyte composition and the electrode potential, but also by the atomic structure of the surface itself. This makes the Ag(hkl)/NaF interface a stringent test for continuum theories of the EDL. In the third part of our series, we examine ...
Added: August 20, 2026
Budkov Y., Kalikin N., Journal of Chemical Physics 2026 Vol. 165 Article 064506
A self-consistent statistical-mechanical theory of the Hall effect in electrolyte solutions is developed by extending the self-consistent Debye–Hückel–Onsager (SCDHO) framework to crossed electric and magnetic fields. The theory incorporates non-local ionic charge distributions via Slater-type form factors, regularizing the Coulomb interaction at short range, and accounts for dielectric friction through ion-specific coefficients, employing experimental values ...
Added: August 12, 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