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Disjoining Pressure Decay Length in Room-Temperature Ionic Liquids: A Molecular Simulation Study
Journal of Physical Chemistry B. 2024. Vol. 128. No. 9. 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 the influence of edge effects. Our results show that the edge effect decreases as the pore length increases. Using an exponential function, we can approximate the disjoining pressure at large pore widths and use this approximation to estimate the decay length that can correlate with the electrostatic screening length. The results agreed well with those of previous experimental studies.
Ponomarev A., Aleksandrov N., Plasma Physics Reports 2026 Vol. 52 No. 3 P. 367–378
An approximate method for calculating drift velocity and other kinetic coefficients of heavy ions
in a light gas is generalized to gaseous mixtures. Obtained equations are used to calculate the mobilities of
and ions, as well as rate constants for inelastic ion–molecule processes with these ions in helium with
small additions of O2 under an electric field. Calculated ...
Added: April 27, 2026
Domrin V. I., Malova H. V., V. Yu. Popov et al., Cosmic Research 2026 Vol. 64 No. 2 P. 238–252
During magnetospheric perturbations a relatively thin current sheet with thickness about several
proton gyroradii forms in the Earth’s magnetotail. In a framework of the kinetic model describing current
sheet thinning in the magnetotail, the processes of its formation are investigated depending on the normal
magnetic field magnitude which affects both the current sheet structure and particle dynamics within ...
Added: April 27, 2026
Tsareva O. O., Malova H. V., V. Yu. Popov et al., Plasma Physics Reports 2026 Vol. 52 No. 2 P. 179–185
The influence of asymmetry of plasma sources on the structure and spatial localization of a superthin
current sheet (STCS) supported by demagnetized electrons is studied using a self-consistent model. The
simulation takes into account the presence of a single plasma source in the northern hemisphere, which
makes the plasma flow asymmetric. It is demonstrated that the asymmetry of ...
Added: April 27, 2026
П.А.Беспалов, О.Н. Савина, Геомагнетизм и аэрономия 2025 Т. 65 № 5 С. 620–628
Several basic models of frequency dynamics in quasi-periodic VLF emissions with spectral form repetition
periods from 10 to 300 s are considered. In all cases, we are talking about manifestations of cyclotron instability
of electron radiation belts thet are well described within the framework of the plasma magnetospheric maser
theory based an the averaged self-consistent system of quasi-linear ...
Added: April 25, 2026
Bondarenko G.G., Fisher M. R., Kristya V. I., Bulletin of the Russian Academy of Sciences: Physics 2026 Vol. 90 No. 4 P. 572–576
A model of the cathode layer of a glow gas discharge with a thin dielectric film on a fraction of the
cathode’s working surface is formulated. It is shown that a glow discharge most rapidly transits to an arc discharge,
accompanied by a significant increase in discharge current density and a decrease in cathode voltage
drop, if the ...
Added: April 25, 2026
Krasnov L., Malikov D., Kiseleva M. et al., Journal of Medicinal Chemistry 2026 Vol. 69 No. 8 P. 8838–8851
In this work, we developed a straightforward data-driven approach to predict the cytotoxicity of metal complexes based entirely on their (metal + ligands) composition. To this end, we have manually curated MetalCytoToxDB─a comprehensive experimental database comprising 26,500 IC50 values for 7050 metal complexes against 754 cell lines from 1921 articles. Based on these, machine learning ...
Added: April 23, 2026
Novikov A., Inorganic Chemistry Communications 2026 Article 116670
The reaction of copper(I) phenylacetylide [PhC ≡ CCu]n with the 2-pyridylphosphines (tBu2PyP and Ph2PyP) offers a straightforward route to structurally diverse clusters. With tBu2PyP, a trinuclear cluster [Cu3(C ≡ CPh)3(tBu2PyP)3] featuring a Cu3 triangular was isolated. Surprisingly, the reaction of [PhC ≡ CCu]n with Ph2PyP yields two isomeric clusters [Cu4(C ≡ CPh)4(Ph2PyP)4] with tetrahedral or zigzag-arranged Cu4 cores. Upon prolonged storage in acetonitrile, the tetrahedral Cu4 cluster converts to ...
Added: April 22, 2026
Zadkov V., Plasmonics 2026 Vol. 21 P. 1503–1512
Plasmonic nanostructures typically exhibit shifts in their resonant wavelength in response to changes in the refractive index of the surrounding medium. This limits their applications in scenarios requiring stable optical resonances. Here we present a metallic-dielectric hybrid metasurface that exhibits stable multi-wavelength resonance even if the refractive index of its surrounding varies. To quantitatively evaluate the stability of ...
Added: April 22, 2026
Kopoleva E., Sergey A. Tsymbal, Kuchur O. et al., Drug Delivery and Translational Research 2026 P. 1–16
Multidrug resistance (MDR) remains one of the principal challenges in cancer chemotherapy, necessitating new strategies to restore drug efficacy. In this study we developed and characterize a redox-responsive nanoplatform based on trithiocyanuric acid and polyethylene glycol (TTCA-PEG NPs) as a potential tool to overcome MDR and provide a biocompatible delivery system for conventional antitumor drugs. ...
Added: April 20, 2026
Shchur L., Antonov D., Burovski E., International Journal of Bifurcation and Chaos in Applied Sciences and Engineering 2026 P. 1–9
We present a simple model that simulates the possible influence of one society on another. Specifically, two societies evolve deterministically according to the well-known Nowak-May spatial game with the addition of mutual influence through connections that reflect the current states of the societies. This may be related to the influence of a global information resource ...
Added: April 20, 2026
Qin X., Deng Y., Shchur L. et al., / Series arXiv "math". 2026. No. 2603.02962.
We perform a Monte Carlo analysis of the Ising model on many three-dimensional lattices. By means of finite-size scaling we obtain the critical points and determine the scaling dimensions. As expected, the critical exponents agree with the three-dimensional Ising universality class for all models. The irrelevant field, as revealed by the correction-to-scaling amplitudes, appears to ...
Added: April 20, 2026
Pilé I., Deng Y., Shchur L., / Series arXiv "math". 2026. No. 2604.10254.
We investigate the spatial overlap of successive spin configurations in Markov chain Monte Carlo simulations using the local Metropolis algorithm and the Svendsen-Wang and Wolff cluster algorithms. We examine the dynamics of these algorithms for two models in different universality classes: the Ising model and the Potts model with three components. The overlap of two ...
Added: April 20, 2026
Novikov A., Russian Journal of Organic Chemistry 2026 Vol. 62 Article 12
The dipolar [3+2]-cycloaddition reactions of 3-aroylpyrrolo[2,1-c][1,4]benzothiazine-1,2,4-triones with diarylnitrones lead to the formation of benzo[b]isoxazolo[5',4':2,3]pyrrolo[1,2-d][1,4]thiazines. The reac- tion proceeds stereoselectively to form exclusively the (2aS*,3R*,5aS*) diastereomers. Density functional theory computations for the model reaction showed that the (2aS*,3R*,5aS*) diastereomers are both kinetically and thermodynamically preferred over the alternative (2aS*,3S*,5aS*) diastereomers. At room temperature in solution, the ...
Added: April 19, 2026
Makarov D. M., Kalikin N., Gurikov P. et al., Journal of Supercritical Fluids 2026 Vol. 235 Article 106979
Supercritical CO2 (scCO2 ) is an environmentally friendly solvent, but its low polarity limits the solubility of polar compounds. Cosolvents are commonly used to enhance solvation capability, yet comprehensive datadriven studies are scarce. We compiled the largest dataset to date — 4401 experimental solubility records with 22 cosolvents for 93 nonionic solutes, plus 4855 records ...
Added: April 19, 2026
Kalikin N., Брандышев П. Е., Budkov Y., Journal of Chemical Physics 2026 Vol. 164 Article 154904
This study presents a mean-field theory for zwitterionic polymer solutions confined within attractive slit-like nanopores. Building upon our prior model for self-coacervation [Budkov et al., Soft Matter 19, 3281–3289 (2023)], we demonstrate that strong electrostatic dipole–dipole correlations between monomeric units, coupled with attraction to pore walls, can induce capillary-driven liquid–liquid phase separation inside the pore—a ...
Added: April 18, 2026
Gurina D., Fashchevsky K. A., Budkov Y. et al., Journal of Molecular Liquids 2026 Vol. 448 Article 129401
Classical and ab initio molecular dynamics (MD) simulations were employed to investigate the solvation and sorption behavior of mefenamic acid (MFA) molecules in supercritical CO2 (scCO2) and scCO2/cellobiose systems. Using classical MD with alchemical transformation, the Gibbs free energy of solvation (ΔGsolv) for four stable MFA conformers in scCO2 was calculated along the isochores ρ = 1.1ρc and ρ = 1.69ρc over a temperature range ...
Added: February 25, 2026
Ekaterina G. Odintsova, Darya L. Gurina, Yury A. Budkov, Colloids and Surfaces A: Physicochemical and Engineering Aspects 2026 Vol. 736 Article 139693
The behavior of water under nanoscale confinement is crucial for numerous technologies; yet predicting its
properties remains challenging due to the complex interplay of pore geometry and surface chemistry. While the
influence of general hydrophilicity is recognized, the specific role of the flexibility of surface functional groups - a
key molecular-scale feature - has remained underexplored. To address ...
Added: January 24, 2026
Gurina D., Budkov Y., Colloids and Surfaces A: Physicochemical and Engineering Aspects 2026 Vol. 733 Article 139276
Molecular dynamics (MD) simulations were employed to investigate the solubilization of gallic acid (GA) and quercetin (QCTN) in water reverse micelles (RMs) stabilized by sodium bis(2-ethylhexyl) sulfosuccinate (AOT) in isooctane, carbon tetrachloride (CCl4), and supercritical carbon dioxide (scCO2). The results revealed distinct solvent-dependent RM morphologies: ellipsoidal and near-spherical in isooctane, near-spherical in CCl4, and elongated, ...
Added: December 17, 2025
Petr E. Brandyshev, Yury A. Budkov, Journal of Mathematical Physics 2025 Vol. 66 No. 12 Article 123301
We present a quantum theory of Casimir forces between perfect electrical conductors, based on quantum electrodynamics and quantum statistical physics. This theory utilizes Kapusta’s finite-temperature field theory, combined with the Faddeev–Popov ghost formalism. This approach allows us to calculate Casimir forces at finite temperatures, providing both previously known and new physical insights from a unified ...
Added: December 1, 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
Darya L. Gurina, Kruchinin S. E., Yury A. Budkov, Electrochimica Acta 2025 Vol. 535 Article 146711
Supercapacitors are becoming increasingly important in energy storage applications due to their high power density, long cycle life, and fast charging capabilities. However, to further enhance supercapacitor performance, a deeper understanding of the electric double layer (EDL) structure at the electrode-electrolyte interface is essential. This molecular dynamics (MD) study explores the structure and electrochemical behavior ...
Added: June 16, 2025
Odintsova E., Darya L. Gurina, Kruchinin S. E. et al., Industrial & Engineering Chemistry Research 2025 Vol. 64 No. 6 P. 3531–3543
The ability to predict transport properties, such as viscosity, through molecular simulation is a valuable advantage. Obtaining reliable estimates for these properties can be more challenging compared to equilibrium properties. Our manuscript focuses on an in-depth discussion of two prominent methods for predicting transport properties: equilibrium molecular dynamics (EMD) using the Green−Kubo approach and nonequilibrium ...
Added: February 5, 2025
Glushak Artem A., Tararushkin Evgeny V., Smirnov Grigory S., Journal of Molecular Liquids 2025 Vol. 422 Article 126904
Selenium is one of the health-important natural occurring elements, while its isotope is a major environmental contaminant. Selenium species are highly soluble in water and also occur in mineral structures. In this study, we develop a classical force field for selenate (SeO42−) and selenite (SeO32−) oxyanions. The force field is fitted to the ab initio calculations, including ...
Added: January 20, 2025