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Структура углеводородной жидкости и течения Куэтта в щелевых порах со стенками из пирофиллита
Высокомолекулярные соединения. Серия А. 2022. Т. 64. № 6. С. 470–480.
The process of Couette flow of a hydrocarbon liquid in the slit pores has been simulated and the dynamics of the liquid molecules ordering depending on the liquid density and the slit size has been investigated by means of molecular dynamics. Statistical analysis of the resulting regions of ordered molecules of the hydrocarbon fluid has indicates that the wall material and the liquid viscosity affect the size of such regions.
Singapore: Springer Singapore, 2026.
This volume presents the Proceedings of the 34th IUPAP Conference on Computational Physics (CCP2023), held in Kobe, Japan on August 4–8, 2023. It offers a collection of peer-reviewed articles that highlight recent developments in computational and simulation research across various areas of physics. Key topics include the use of data science, quantum computing, and machine ...
Added: October 12, 2026
Goncharov A., Chibisov A., Advanced Theory and Simulations 2023 Vol. 12 No. 13 Article 2200816
Designing stable quantum computers with the ability to correct errors responsibly requires a detailed understanding of the physical processes that underlie these devices. In this study, detailed quantum mechanical simulations of the atomic structure, charge distribution of electron density, and distribution and orientation of magnetic and quantum states as a function of applied external pressure ...
Added: October 11, 2026
Chibisov A., Gnidenko A., Chibisova M. et al., FlatChem 2023 Vol. 41 Article 100533
Manufacturing precise quantum computers with small errors in quantum operations, long coherence times, and low power consumption is the most important challenge in modern nanoelectronics. To understand the operating modes of such calculators in detail, both the optimal arrangement of the qubit system within the structure and changes in its magnetic properties must be comprehensively ...
Added: October 11, 2026
Wu Z., Yu Y., Chibisov A., Materials Today Energy 2023 Vol. 37 Article 101414
The limited availability of lithium metal resources has led to the development of sodium/potassium-ion batteries due to the abundance and low cost of sodium/potassium. However, finding suitable cathode materials with high capacity, stable cycling performance, and efficient electrochemical interface is still challenging. Herein, the honeycomb layered structures of P2-type A2Ni2TeO6 (A = Na, K) have been explored ...
Added: October 11, 2026
Prokhorenko A., Chibisov A., Gnidenko A. et al., The Journal of Physical Chemistry Letters 2024 Vol. 15 No. 41 P. 10295–10300
The development of ultrathin magnets with tunable magnetic properties is essential for advancing quantum computing technologies. In this study, density functional theory (DFT) calculations were employed to investigate the atomic and electronic structures of a ZnO monolayer embedded with cobalt atoms. The impact of spin dynamics on charge transfer within the Co:ZnO system was thoroughly ...
Added: October 11, 2026
Chibisov A., Chibisova M., Modern Electronic Materials 2025 Vol. 71 P. 99–103
The problem of creating energy-efficient quantum computers capable of performing quantum operations without errors is a significant scientific challenge in modern nanoelectronics. This type of computer can be developed using quantum transistors that contain hole qubits and are capable of performing operations on them. Hole qubits are a promising technology for quantum computers due to ...
Added: October 11, 2026
Tyagi V., Srivastava A., Mangal A. et al., Surfaces and Interfaces 2025 Vol. 73 Article 107591
The present work reports the suitability of Functionalized graphene sheet as a sensing material for detecting the diabetes biomarker acetone from Exhaled breath. The adsorption of Acetone on Boron/Nitrogen doped graphene sheet has been investigated using the Density Functional theory (DFT). The interaction between acetone and the graphene surface has been investigated in terms of ...
Added: October 11, 2026
Bulakh S., Chibisov A., Srivastava A., Russian Microelectronics 2026 Vol. 55 P. 311–315
The effect of sulfur vacancies on the electronic structure of a molybdenum disulfide (MoS2) monolayer has been studied using density functional theory (DFT) methods implemented in the VASP software package. The ideal structure and systems with one and two sulfur vacancies and various options of defect localization in the MoS2 structure have been discussed. A ...
Added: October 11, 2026
Vangapandu E., Agrawal S., Kumar S. et al., Materials Science in Semiconductor Processing 2026 Vol. 211 Article 110752
Silicides are widely used as local interconnects in integrated circuits (ICs); thus, their nanostructures shall enjoy significant process compatibility with the IC technology. This work reports the utilization of Gold (Au), copper (Cu), and aluminium (Al)-based mono-silicide nanotubes (zig-zag (ZZ) and armchair (AC)) for nanoscale interconnect applications, through a material-device-circuit co-modelling approach. These nanotubes exhibit ...
Added: October 10, 2026
Ozhegov R., Махлуф М., Goltsman G. et al., Инженерная физика 2026 № 8 С. 27–39
This paper investigates the theoretical limits of object detection within isotropic scattering media using single-photon lidar. Within a simplified model, we derive the fundamental relationship between the maximum attainable detection range and the required photon count per pulse. Two distinct limiting regimes are analyzed: the ballistic photon regime, which maintains high spatial resolution but necessitates ...
Added: October 8, 2026
Didenkulova E., Chugunov V., Didenkulova I., Wave Motion 2026 Vol. 147 Article 103787
This work presents a new analytical solution of the shallow water theory for cylindrical propagation of long tsunami-like waves in the basin of variable depth. Considered model cases are related to tsunami wave propagation from an asteroid fallen into the sea, or from underwater volcanic eruptions. The corresponding bottom geometries represent radially symmetric obstacles such ...
Added: October 8, 2026
Flamarion M., Didenkulova E., Pelinovsky E., Physics Letters A 2026 Vol. 598 Article 132218
In this letter, bipolar solitary wave interactions in the Schamel equation are revisited numerically. Two simulation settings are considered: repeated collisions in a periodic domain, and the interaction of a positive solitary wave with a train of negative polarity solitary waves of equal amplitude. In the first case, when the amplitudes are comparable, the larger ...
Added: October 8, 2026
Isaev T. F., Шаров А. Н., Журнал вычислительной математики и математической физики 2026 Т. 66 № 1 С. 83–93
Исследуются свойства оптических покрытий на основе использования упрощенного симулятора ошибок в толщинах слоев покрытий при их напылении. Обосновывается возможность такого подхода. Выводятся аналитические оценки среднеквадратичного значения нормы вектора ошибок и степени коррелированности ошибок в толщинах слоев покрытия. Изучается зависимость среднеквадратичного значения нормы вектора ошибок и свойств покрытия от уровня случайных ошибок в слоях. ...
Added: October 5, 2026
Осипова А. М., Пилипенко С. В., Novikov D. I. et al., Physical Review D - Particles, Fields, Gravitation and Cosmology 2026 Vol. 114 Article 063522
We investigate the prospects for observing a specific spectral distortion of the cosmic microwave
background, which occurs due to the anisotropy of the radiation when it is scattered by hot plasma of
galaxy clusters. Detection of this anisotropic Sunyaev-Zel’dovich effect would enable an independent
measurement of the CMB anisotropy multipoles with l 1⁄4 1, 2, 3, allow the ...
Added: October 5, 2026
Gribova N. I., Osmanov S. V., Lyashko S. D. et al., Journal of Magnetism and Magnetic Materials 2025 No. 614 P. 1–8
Here we demonstrate nanometer thick iron garnet films with high specific Faraday rotation suitable for
the magneto-optical applications. Bismuth-substituted iron garnet films of compositions Bi1Y2Fe5O12 and
Bi1Tm2Fe5O12 deposited on gadolinium gallium garnet substrate are fabricated and characterized. Their
thicknesses range from 2 to 10 nm, which corresponds to just a few crystal lattice constants. Spectacularly,
Faraday rotation of the ...
Added: October 4, 2026
Seleznev G., Fominov Yakov V., Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 No. 7 Article 074505
Dirty superconducting films with magnetic impurities can exhibit nontrivial behavior in a magnetic field that
polarizes the impurity spins. As predicted by Kharitonov and Feigelman (KF) [JETP Lett. 82, 421 (2005)],
this polarization reduces the exchange scattering rate. Consequently, a parallel magnetic field can enhance
the critical temperature Tc when magnetic-field pair breaking is weak, as realized for ...
Added: October 2, 2026
Zhukov A., Chen F., Zeng Y. et al., Nanoscale 2026 Vol. 18 No. 36 P. 19223–19253
Colloidal semiconductor nanocrystals have emerged as promising materials for next-generation light-emitting diodes (LEDs) owing to their solution processability, tunable emission wavelengths, narrow emission linewidths, and high photoluminescence quantum yields. Among them, anisotropic nanocrystals, including one-dimensional nanorods (NRs) and two-dimensional nanoplatelets (NPLs), offer additional opportunities for controlling transition dipole moment orientation and light out-coupling efficiency. These ...
Added: October 2, 2026
Uglov T., Pakhlov P., Bodrov D. et al., Journal of High Energy Physics 2026 Vol. 04 Article 101
We study the processes chi_bJ omega and chi_bJ (pi+ pi- pi0)non-omega (J = 0, 1, 2) at center-of-mass energies sqrt(s) from 10.73 to 11.02 GeV using a 142.5 fb^-1 data sample collected with the Belle detector at the KEKB asymmetric-energy e+e- collider; and at sqrt(s) ~ 10.75 GeV using a 19.8 fb^-1 sample collected with ...
Added: October 2, 2026
Uglov T., Pakhlov P., Bodrov D. et al., Physical Review Letters 2026 Vol. D No. 113 Article L051102
We present an analysis of the processes e+ e- -> eta Upsilon(1S), eta Upsilon(2S), and gamma X_b with X_b -> pi+ pi- chi_bJ, chi_bJ -> gamma Upsilon(1S) (J = 1, 2) reconstructed from gamma gamma pi+ pi- l+ l- (l = e, mu) final states in 19.6 fb^-1 of Belle II data collected at four ...
Added: October 2, 2026
Water confined in heterogeneous clay–quartz pores: Structure and dynamics from atomistic simulations
Glushak A., Tararushkin E., Smirnov G., Colloids and Surfaces A: Physicochemical and Engineering Aspects 2027 Vol. 752 Article 141756
The molecular-scale behavior of water in heterogeneous clay–quartz systems is critical for understanding cementation processes in natural soils and compacted bentonite, which is crucial for oil recovery and nuclear waste disposal barriers construction. Here we investigate how heterogeneity of mixed Na-montmorillonite and α-quartz surfaces affect water structure and dynamics in nanopores of 2.5 to 60 Å ...
Added: September 15, 2026
D.L. Gurina, Fashchevsky K. A., Oparin R. D. et al., Surfaces and Interfaces 2026 Vol. 98 Article 110545
In this work, we combine experimental characterization and molecular dynamics (MD) simulations to elucidate the molecular mechanisms governing the impregnation of mefenamic acid (MFA) into nanocrystalline cellulose (NCC) aerogels. NCC aerogels were impregnated with MFA in scCO2, and low-temperature nitrogen adsorption revealed a concentration-dependent decrease in surface area, pore volume, and pore size, with an ...
Added: September 8, 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