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Towards atomistic modelling of solid Pb-O formation and dissolution in liquid lead coolant: Interatomic potential development
Journal of Nuclear Materials. 2024. Vol. 594. Article 155016.
Microscopic description of solid Pb-O formation and dissolution in liquid lead coolant is important for the modelling of fast neutron reactors. For this purpose, in this work we develop interatomic potential models for lead melt with dissolved oxygen. Potentials fitting is based on \textit{ab initio} density functional theory (DFT) calculations and quantum molecular dynamics. Two different potential models are trained on the DFT data using the force-matching method: a computationally cheap embedded atom method (EAM) potential and a computationally expensive machine-learned moment tensor potential (MTP) that allows reproducing DFT data very accurately. The potentials are further validated to reproduce the properties of lead melt and the coordination of oxygen atoms in molten lead. The diffusion coefficient for oxygen in molten lead is calculated and compared with the available experimental data. We analyse how these interatomic potential models describe the crystal structure of the solid lead oxide to consider PbO nucleation and dissolution in molten lead. We extensively discuss the arising problems with the description of long-range electrostatic interactions. The possibility of matching the experimental data on the oxygen solubility limit by tuning the EAM potential is shown.
Mokienko O., Zisman M. A., Bobrov Pavel 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
Gayduchenko I., 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
Uskov F., Korobkov S., Birin K. P. et al., Journal of Photochemistry and Photobiology A: Chemistry 2026 Vol. 474 Article 116936
Oxidation of sulfides by singlet oxygen has been extensively studied, yet the structure-photoactivity relationship of these photosensitizers remains underinvestigated. In the present work the photocatalytic performance of a set of functionalized palladium(II) porphyrinates was comprehensively investigated in the photocatalytic oxidation of sulfides to reveal mutual influence of structural peculiarities onto the photosensitizing properties. The photophysical ...
Added: May 27, 2026
М.: Институт проблем управления им. В.А. Трапезникова РАН, 2024.
В сборник вошли материалы VIII Международной научной конференции «Информационные технологии и технические средства управления» (ICCT-2024). На конференции были рассмотрены вопросы, касающиеся перспектив развития научного приборостроения в телекоммуникационных и управляющих системах, биомедицинской информатики, аппаратного и программного обеспечения информационнокоммуникационных систем, надежности, диагностики и неразрушающего контроля, систем управления и автоматизации, цифровых экосистем, управления производством и логистикой, методов математического ...
Added: May 27, 2026
Mezentsev I., Dudarova N., Druzina A. et al., Journal of Photochemistry and Photobiology A: Chemistry 2026 Vol. 479 Article 117316
Novel cobalt bis(dicarbollide) based terminal alkynes with charge-compensated group in a spacer were synthesized by the nucleophilic ring-opening reactions of cyclic oxonium derivatives of cobalt bis(dicarbollide) with N,N-dimethylbut-3-yn-1-amine. A series of zwitterionic conjugates of cobalt bis(dicarbollide) with BODIPY were synthesized using the copper(I)-catalyzed azide-alkyne cycloaddition reaction. The absorption-emission spectra of the synthesized fluorescent conjugates of cobalt ...
Added: May 27, 2026
Degtyarev A., Bakhurin S., Yudin N., DSPA 2026 P. 1–6
This paper investigates one possible solution to the problem of self-interference cancellation (SIC) arising in the design of in-band full-duplex (IBFD) communication systems. Self-interference cancellation is performed in the digital domain using multilayer nonlinear models adapted via gradient-based optimization. The presence of local minima and saddle points during the adaptation of multilayer models limits the ...
Added: May 26, 2026
Androsov I., Proceedings of the Institute for System Programming of the RAS 2026 Vol. 38 No. 3 P. 87–114
This paper examines echo state networks (ESNs), one of the most prevalent approaches to
implementing reservoir computing. An ESN consists of a recurrent neural network with fixed (untrained)
weights and a readout layer that is typically linear and trainable. This approach enables the creation of energyefficient and computationally efficient neural networks capable of real-time learning. However, since ...
Added: May 26, 2026
Toukach P., Smirnova N. S., Zdorovenko E. L. et al., Analytical Chemistry 2026 Vol. 98 No. 15 P. 10988–10996
Pyruvylation is one of the immunochemically relevant modifications of O-antigens in bacterial and fungal cells. Therefore, fast and relatively simple analytical methods for identifying this modification are highly demanded. 13C NMR spectroscopy is the best candidate for this purpose, but its successful application requires using reference structures and reliable databases. In this work, we collected ...
Added: May 25, 2026
Караваева Е. А., Кулигин Л. А., Rezunik L. et al., Труды Института системного программирования РАН 2026 Т. 38 № 3 С. 67–94
В статье представлен метод рефакторинга исходного кода на основе интеграции большой языковой модели (LLM) и расширенной UML-модели программного кода. Предложенный подход позволяет выявлять проблемные участки кода с использованием функций тревожности и структурных метрик классов, а затем выполнять автоматизированный рефакторинг. Ключевой особенностью метода является использование LLM для генерации формальных спецификаций на языке OCL (Object Constraint Language), ...
Added: May 24, 2026
Qian X., Deng Y., Shchur L. et al., Physica A: Statistical Mechanics and its Applications 2026 Vol. 696 P. 1–13
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: May 24, 2026
Зверева О., Клюев Ф. С., Lebedeva N. et al., Organic Letters 2025 Vol. 27 No. 50 P. 13711–13716
Added: May 23, 2026
Tyukin I., Tyukina T., van Helden D. P. et al., Information Sciences 2024 Vol. 678 Article 120856
AI errors pose a significant challenge, hindering real-world applications. This work introduces a novel approach to cope with AI errors using weakly supervised error correctors that guarantee a specific level of error reduction. Our correctors have low computational cost and can be used to decide whether to abstain from making an unsafe classification. We provide ...
Added: May 23, 2026
Zaikin A., Sviridov I., Sosedka A. et al., Technologies 2026 Vol. 14 No. 2 Article 84
High-dimensional tabular data are common in biomedical and clinical research, yet conventional machine learning methods often struggle in such settings due to data scarcity, feature redundancy, and limited generalization. In this study, we systematically evaluate Synolitic Graph Neural Networks (SGNNs), a framework that transforms high-dimensional samples into sample-specific graphs by training ensembles of low-dimensional pairwise ...
Added: May 23, 2026
Chertopolokhov V., Mukhamedov A., Bugriy G. et al., IEEE Access 2026 Vol. 14 P. 14369–14392
This study presents on-the-fly identification and multi-step prediction of nonlinear systems with delayed inputs using a dynamic neural network combined with a smooth projection onto ellipsoids. The projection enforces parameter constraints that guarantee stability, while a Lyapunov–Krasovskii analysis yields computable ultimate error bounds. Riccati-type matrix inequalities are derived, providing an efficient vectorization–projection–devectorization implementation suitable for ...
Added: May 22, 2026
Mikhail A. Losev, Andrey S. Kozlov, Afanasyev O. et al., ACS Catalysis 2026 Vol. 16 No. 10 P. 9380–9386
A convenient, stable, and non-toxic substance, tetrabutylammonium difluorotriphenylsilicate (TBAT), can be used as an organocatalyst in all stages of polymer lifetime: synthesis, modification, and recycling. The fluorine-containing initiator showed high activity in the polymerization of siloxanes compared to classic organocatalytic systems. Using kinetically controlled ROP, a high-molecular-weight PDMS (Mn up to 820 𝑘𝑔/𝑚𝑜𝑙) was prepared at room ...
Added: May 22, 2026
Лосев М. А., Козлов А. С., Клюев Ф. С. et al., Organic and Biomolecular Chemistry 2023 Vol. 21 No. 42 P. 8477–8481
A simple and atom-efficient way to prepare amides directly from carboxylic acids and nitroarenes was developed. Carbon monoxide as a sole reducing agent provides the ultimate selectivity of the protocol. A straightforward and selective way for the preparation of amides from nitroarenes and carboxylic acids using carbon monoxide as a reductant was developed. This protocol ...
Added: May 22, 2026
Loshkareva M. E., Matveeva N., Вестник Томского государственного университета. История 2026 № 100 С. 112–118
This research is an endeavor to apply social network analysis (SNA) to the study of a medieval narrative source. The authors suppose that the use of network analysis may offer new possibilities in the study of the history of regions characterized by some political fragmentation. Authors tried to construct networks of historical interactions from 1193 ...
Added: May 22, 2026
Jin S., Komarov M. M., Scientific Reports 2026
Intrabody communication (IBC) channels offer physiological diversity that can be leveraged for passive biometric identification in wearable devices. Recent reports of over 99 per cent identification accuracy have frequently resulted from data leakage, where samples from the same subject are seen in both training and evaluation, yielding inflated and unreliable metrics. In this work, we ...
Added: May 21, 2026
Bezzubov S., Malikov D., Krasnov L. et al., Scientific data 2026 Vol. 13 Article 727
Solubility is a crucial property of organic compounds, impacting their potential applications in synthetic chemistry, materials science and drug design. Moreover, in technological processes mixtures of solvents are often utilized, making the solubility assessment more complicated. Predicting solubility values in mixtures of solvents from a molecular structure can help to address this issue, although a ...
Added: May 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
Fominykh N., Stegailov V., Journal of Chemical Physics 2025 Vol. 163 No. 11 Article 114704
First-principles modeling of exciton dynamics coupled with lattice vibrations is important for understanding exciton mobility, which is crucial for various applications. In order to shed light on such coupled exciton–lattice dynamics, in this paper, we use a restricted open-shell Kohn–Sham approach, which is a computationally efficient method for electronic structure calculations in the lowest excited ...
Added: September 16, 2025