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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
Мальцева В. Е., Ananyev I., Sivaev I. et al., Journal of Cluster Science 2025 Vol. 36 No. 5 Article 161
The conformational mobility of the [8-EtO-8’-I-3,3’-Co(1,2-C2B9H10)2]− anion, which has been chosen as a model compound for many potential drugs based on cobalt bis(dicarbollide), was studied by 1H NMR spectroscopy, single crystal X-ray diffraction and quantum chemical calculations. According to the results of quantum chemical calculations, the most favourable conformation for [8-EtO-8’-I-3,3’-Co(1,2-C2B9H10)2]− is the transoid conformation, which is stabilized by one ...
Added: May 13, 2026
Мальцева В. Е., Оскорбин А. А., Журнал общей химии 2023 Т. 93 № 11 С. 1722–1735
С использованием композитных методов квантово-химических расчетов и метода атомизации выполнены расчеты энтальпии образования для тестового набора из 79 соединений с точностью 3.8, 4.5, 4.7 кДж/моль для методов G4, G4MP2, CBS-QB3 соответственно. По результатам статистического анализа отклонений теоретических значений от экспериментальных выявлено присутствие ошибок, возникающих на этапе оптимизации геометрии из-за неучтенных в расчете корреляционных эффектов. Для ...
Added: May 13, 2026
Мальцева В. Е., Ananyev I., Милевская А. В. et al., Теоретические основы химической технологии 2025 Т. 59 № 3 С. 13–22
Проведено квантово-химическое моделирование механизма экстракции Fe(III) из солянокислого раствора с использованием гидрофобных эвтектических растворителей на основе 1-октанола. Установлено, что путь реакции существенно различается в зависимости от того, является ли инертный компонент донором или акцептором водородной связи в димере с октанолом. На основе оценки прочности водородных связей показано, что более слабое взаимодействие между компонентами упрощает протекание ...
Added: May 13, 2026
Мальцева В. Е., Ananyev I., Kozhevnikova A. et al., Molecules 2024 Vol. 29 No. 21 Article 5022
A new approach to managing the extraction properties of eutectic solvents based on aliphatic alcohols is proposed. Aliphatic alcohols, when functioning as hydrogen bond donors within a eutectic solvent, significantly enhance the solvent’s efficiency in extracting metal ions. Conversely, when the alcohol acts as a hydrogen bond acceptor, its extraction properties diminish. Molecular modelling reveals ...
Added: May 13, 2026
Neal N. X., Weiqing L., Dacheng H. et al., Algorithms 2026 Vol. 19 No. 5 P. 1–22
In the era of data-driven education, educational social networks generate large volumes of high-dimensional and complex-structured data through learner interactions, collaborative activities, and resource-sharing behaviors, posing significant challenges to traditional unsupervised learning methods. Such data often exhibit non-convex distributions, heterogeneity, and noise sensitivity, making conventional clustering approaches insufficient for capturing their intrinsic structural relationships. To ...
Added: May 13, 2026
Velichkov B., Nikolova-Koleva I., Slavcheva M., INCOMA Ltd, 2025.
The RANLP 2025 Student Research Workshop (RANLPStud’2025) is a special track of the established international conference Recent Advances in Natural Language Processing (RANLP’2025).
The RANLPStud is being organised for the 9th time and this year is running in parallel with the other tracks of the main RANLP 2025 conference. The target of RANLPStud’25 is to be a ...
Added: May 12, 2026
Садртдинова Г. И., Nifantiev I., Vinogradov A. et al., Russian Chemical Reviews 2025 Vol. 94 No. 9 P. 1 – 55
The reactivity of polar vinyl monomers, unsaturated compounds containing functional groups, depends on the presence or absence of conjugation between the C=C bond and the neighbouring unsaturated moieties or donor heteroatoms. Conjugated polar vinyl monomers (acrylates, vinyl ethers, etc.) (co)polymerize upon free-radical initiation. The reaction is widely used to produce numerous polymer materials that qualitatively differ ...
Added: May 12, 2026
Ilya Nifant’ev, Komarov P., Guzelia Sadrtdinova et al., Polymers 2024 Vol. 16 No. 5 Article 681
Silica-supported chromium oxide catalysts, also named Phillips chromium catalysts (PCCs), provide more than half of the world’s production of high- and medium-density polyethylenes. PCCs are usually prepared in the Cr(VI)/SiO2 form, which is subjected to reductive activation. It has been explicitly proven that CO reduces Cr(VI) to Cr(II) species that initiate ethylene polymerization; ethylene activates ...
Added: May 12, 2026
Stepanyants V., Долгов И. М., Хорошилов Г. С. et al., Труды Института системного программирования РАН 2026 Т. 38 № 3 С. 95–110
Highly automated and connected vehicles are gradually entering the market. Currently, solutions are being proposed that allow these technologies to be used for cooperative driving automation, which can significantly improve traffic safety. Such technologies and their software should be tested to ensure safety before being implemented in real systems. Verification and validation of vehicular control ...
Added: May 12, 2026
Tikhonov R., Efendiev M. T., Fedotenkov A. A., 2026 International Russian Smart Industry Conference (SmartIndustryCon) 2026 P. 542–547
High-fidelity simulation environments like CARLA and ROS are essential for connected and automated vehicle research. They allow researchers to verify and validate new software and technology without the time, financial, and safety overheads of real-world testing. However, their operation requires considerable expertise for creating platform-specific scenario configuration files, which complicates the research workflow. This paper ...
Added: May 11, 2026
Bisnovatyi-Kogan G., Kondratyev I., Moiseenko S. G., International Journal of Modern Physics A 2025 Vol. 40 No. 7 Article 2550018
Bright transient objects in different wave bands have been discovered in recent years.
To explain these short (from ms to s), and very powerful events, different models, galactic and
extragalactic, have been considered. One of the popular models is based on the suggestion of
transformation of the magnetized plasma blob, presumably a magnetohydrodynamic (MHD)
shock wave, moving with relativistic ...
Added: May 11, 2026
Торопина О. Д., Бисноватый-Коган Г. С., Moiseenko S. G., Astronomy Reports 2025 Vol. 69 No. Suppl. 1 P. 80–90
The results of MHD simulations of supersonic astrophysical and laboratory jets in an external
poloidal magnetic field (Br,Bz) taking into account the rotation of the matter, are presented. The ejected
matter is collimated by the magnetic field, the degree of collimation and the flow structure depend on the
relation between of the magnetic field induction and the angular ...
Added: May 11, 2026
Los Alamitos: IEEE Computer Society, 2026.
It is a great pleasure for us to welcome you on behalf of the conference committees, to the 11th IEEE International Conference on Smart Cloud (IEEE SmartCloud 2026), we are glad that we can have this international conference in New York city, USA. Now, please allow us to introduce the IEEE SmartCloud 2026 conference. The ...
Added: May 10, 2026
Avdoshin S. M., Pesotskaya E. Y., Информационные технологии 2026 Т. 32 № 4 С. 185–194
With the rapid advancement of artificial intelligence, and deep learning in particular, models have emerged that are capable of delivering highly accurate predictions. However, the internal logic of such models remains difficult to interpret—an issue of critical importance, especially in domains where the correctness of an algorithm directly affects high-stakes decision-making. One promising avenue for ...
Added: May 8, 2026
Avdoshin S. M., Pesotskaya E. Y., Business Informatics 2026 Vol. 20 No. 1 P. 7–28
The rapid development of artificial intelligence (AI) is accompanied by increasing computational
complexity and decreasing model transparency, which significantly limits its adoption in critical
domains that require a high level of trust, interpretability, and justification of decisions. Under these
conditions, the field of Explainable Artificial Intelligence (XAI) has gained particular importance as it
focuses on approaches and technologies that ...
Added: May 8, 2026
Varnavsky A., IEEE Access 2026 Vol. 14 P. 37487–37508
Puzzles are an excellent tool for learning computer science and programming, fostering increased interest, engagement, and motivation among students, as well as developing logical, critical, and computational thinking. Among beginner programmers, Parson's Programming Puzzles are quite popular, aimed at mastering the basic syntactic and logical constructs of programming languages. However, as students' skills grow, their ...
Added: May 7, 2026
Ismagilov T., Mukosey A., Smirnov F. et al., International Journal of High Performance Computing Applications 2026 Vol. 40 No. 2 P. 240–253
One of the most important aspects of supercomputer development in the post-Moore era is the interconnect technologies that allow one to unite a multitude of processing elements into a well-synchronized computing system. Novel types of supercomputer interconnect require careful benchmarking and compliance with the requirements of modern hardware trends. GPU-based heterogeneous computing is one of ...
Added: May 7, 2026
Гущина В. А., Russian Journal of Inorganic Chemistry 2024 Vol. 69 No. 6 P. 940–948
Currently, ABX3 nanoparticles (NPs) based on lead halides attract the attention due to their unique optical properties and a wide range of applications. The preparation of NPs with lead as a partial or complete replacement is particularly interesting because of the toxicity of this chemical element and most of its compounds. In this study, we propose a ...
Added: May 6, 2026
Yasnitsky L., Голдобин М. А., Мезенцев А. С., Прикладная математика и вопросы управления 2025 № 2 С. 99–116
Представлен обзор современных методов и основанных на них программных
инструментах, применяемых для математического моделирования серийных производственных процессов с целью снижения брака и повышения качества производимых изделий. Перечисляются группы работ, нацеленных на обнаружение и классификацию дефектов, работ, в которых решаются задачи прогнозирования образования дефектов и определения значимости параметров, работ направленных на поиск
оптимального сочетания технологических параметров изготовления изделий, ...
Added: May 5, 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