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Применение метода молекулярной динамики в задачах прогнозирования поведения материалов инженерных барьеров безопасности ПЗРО
Радиоактивные отходы. 2024. № 3. С. 83–95.
This article overviews global and Russian atomistic modelling experience in exploring the properties of clay and cement-based materials for the long-term safety assessment of high-level waste (HLW) repositories. It explains the general concept of molecular dynamics simulation providing some case studies solved based on it. It discusses the accuracy of the calculated parameters and coefficients, as well as their potential incorporation into multiscale models enabling the assessment of the engineered barrier evolution and the HLW repository safety.
Language:
Russian
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
Карцев А. И., Fortuna A. S., 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
Silakov D., Системный администратор 2026 № 3 С. 28–33
В статье про платформы для разработки открытого ПО в Китае мы рассказали про GitCode – молодой проект, позиционируемый как площадка для разработчиков со всего мира. Сейчас на GitCode размещаются проекты, созданные в КНР, но некоторые из них уже известны и на международной арене. Помочь открытым проектам в становлении, развитии и расширению аудитории призван фонд OpenAtom ...
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
Slivnitsin P., Mylnikov L., Engineering Applications of Artificial Intelligence 2026 Vol. 179 Article 115185
The paper describes a applied artificial intelligence task of recognition-by-components method of real objects based on the recognition of a limited set of primitives or components. The recognition-by-components makes it possible to determine the components, that compose an object, and increase the number of recognizable objects without degrading the recognition quality. Training is performed on ...
Added: May 29, 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
Mokienko O., Zisman M. A., Bobrov P. et al., American Journal of Physical Medicine and Rehabilitation 2026 Vol. 105 No. 6 P. 555–563
Brain-computer interfaces (BCIs) represent a promising technology for restoring lower limb motor functions and gait after stroke. The application of BCIs in this field is supported by a limited number of studies. The objective of the review was to systematically and critically evaluate the current evidence on the use of BCIs for lower limb function ...
Added: May 28, 2026
Arutyunov K., JIANG1 Q., FANG J. et al., Science China Information Sciences 2026 Vol. 69 No. 6 P. 1–11
Resonators based on nanoelectromechanical systems (NEMS) using two-dimensional (2D) materials with high-quality factors and excellent electrical control are critical for tunable coherent phonon dynamics, resonant sensors and wireless communications. However, their performance is fundamentally limited by the lack of a unified framework governing energy dissipation mechanisms and their electrical tunability. Here, we synergistically modulate both ...
Added: May 28, 2026
Elesin L., Shilov A., Jana S. et al., Advanced Functional Materials 2026 P. 1–10
Thermoelectric materials, long explored for energy harvesting and thermal sensing, convert heat directly into electrical signals. Extending their application to the terahertz (THz) frequency range opens opportunities for low-noise, bias-free THz detection, yet conventional thermoelectrics lack the sensitivity required for practical devices. Thermoelectric coefficients can be strongly enhanced near van Hove singularities (VHS), though these ...
Added: May 28, 2026
Novikov A., Communications in Computational Chemistry 2026 Vol. 8 No. 2 P. 203–210
Chalcogen bonds (ChBs) are often interpreted as 𝜎-hole driven electrostatic interactions between a chalcogen atom and a Lewis base, yet their covalent character remains under active discussion. Here, we present a real-space, reference-free study of prototypical X2Ch···X– complexes (X = F, Cl; Ch = O, S) using the Interacting Quantum Atoms (IQA) energy decomposition within ...
Added: May 27, 2026
Khnkoian G., Galigerov V., Grishichkin Y. et al., , in: Parallel Computational Technologies, 19th International Conference, PCT 2025, Moscow, Russia, April 8–10, 2025, Revised Selected Papers. (CCIS, volume 2891)Vol. 2891.: Springer, 2026. P. 532–545.
This work presents atomic-scale modeling of the perturbed flow of a Lennard-Jones fluid in a quasi-two-dimensional system containing one billion atoms. A statistically stationary flow regime corresponding to a Reynolds number of Re ≈ 1000 has been achieved, the flow structure has been analyzed, and the energy spectrum of velocities has been calculated. The results ...
Added: May 19, 2026
Samsonova E. S., Zheltukhin V. S., Shemakhin A.Y, et al., High Energy Chemistry 2024 Vol. 58 No. Suppl. 3 P. S393–S399
A two-dimensional axisymmetric plasma model of a radio frequency induction discharge of low pressure (13–133 Pa) with gas blowing is presented. The model includes the Navier−Stokes equations, the continuity equations for ions, electrons, and metastable atoms, the equations for the conservation of energy of electrons and atoms in the ground state, and the Maxwell equations ...
Added: February 26, 2026
Abdullin I. S., Zheltukhin V. S., A. Yu. Shemakhin, Journal of Engineering Physics and Thermophysics 2024 Vol. 97 No. 2 P. 480–493
A self-consistent end-to-end model defining a radio-frequency inductive jet discharge of lowered pressure (13.3–133 Pa) in an undisturbed gas flow and in the presence of a solid body has been proposed. The model comprises three interrelated submodels defining the parts of such a discharge, participating in its interaction with the material treated: the plasma jet, ...
Added: February 26, 2026
Урюпин И. В., Sukharev A., Vlasenko A., Информационные технологии и вычислительные системы 2023 № 3 С. 79–92
Transportation systems including air transportation play one of the most important roles in the economic and social development of any country. The effectiveness of the quality of control of such complex systems can be assessed according to various criteria, from the cost of developing infrastructure to the degree of satisfaction of the population with transport. ...
Added: February 24, 2026
Урюпин И. В., Vlasenko A., Экономика и математические методы 2024 Т. 60 № 2 С. 92–104
At present, in an unstable geopolitical situation, one of the most important tasks for the Russian Federation is the creation of advanced domestic aircraft that will not be inferior to its foreign counterparts. The cost of operating is the main criterion in the design of a new aircraft to ensure competitiveness in air transport systems. ...
Added: February 24, 2026
Урюпин И. В., Vlasenko A., Sukharev A., Экономика и математические методы 2025 Т. 61 № 4 С. 73–85
At present development of advanced civil aircraft is one of the key priorities in Russia. To become commercially successful advanced civil aircraft should provide competitive lifecycle costs. Accordingly, it requires balancing operational expenses and consumer-acceptable pricing during an aircraft design phase. However, price evaluation of a prospective aircraft with the analog method or the income ...
Added: February 24, 2026
Akaev A., Давыдова О. И., Korotayev A., Философия и общество 2025 № 4(117) С. 5–46
This article presents a comprehensive macroeconomic analysis of countries grouped into civilizational clusters based on a cultural-historical approach. The object of the study is the macroeconomic dynamics of states in the context of civilizational differences, and the subject is the model-based assessment and forecast of GDP growth rates for the period up to 2050. The ...
Added: February 24, 2026
Nizomutdinov B., Olga G. Filatova, , in: Proceedings of the 2025 Communication Strategies in Digital Society Seminar (2025 ComSDS), 9 April 2025.: IEEE, 2025. P. 248–253.
The modern development of urban digital services greatly simplifies the interaction of citizens and authorities, making it urgent to find new approaches to analyze their effectiveness. The study examined user reviews of the Unified Map of St. Petersburg mobile application as a data source for evaluating the social effectiveness of electronic services. The main hypothesis ...
Added: January 13, 2026
A. V. Titova, S. D. Korolkov, V. V. Izmodenov, Lobachevskii Journal of Mathematics 2025 Vol. 46 No. 9 P. 4526–4533
The stability of the heliopause, the tangential discontinuity separating the solar wind from the interstellar medium, is influenced by various processes, including the Kelvin–Helmholtz instability. This study investigates the role of charge exchange collisions between protons and hydrogen (H) atoms in reduction of the Kelvin–Helmholtz growth rate at the heliopause. Using a two-dimensional gasdynamic model ...
Added: January 12, 2026
MDProcessing.jl: Julia Programming Language Application for Molecular Dynamics Trajectory Processing
Pisarev V., Panov M., , in: Supercomputing: 9th Russian Supercomputing Days, RuSCDays 2023, Moscow, Russia, September 25–26, 2023, Revised Selected Papers, Part II* 2.: Springer, 2023. P. 209–222.
Molecular simulations and molecular dynamics in particular are among the most performance-demanding computational methods. As the scale of simulations increases, the task of processing the simulation results becomes a computationally-hungry problem as well. The usual approach to build easy-to-use post-processing tools is based on providing an interface to a high-performance library called from a scripting ...
Added: November 11, 2025